Oxytocin (CAS 50-56-6)

Oxytocin

CAS 50-56-6  ·  C43H66N12O12S2  ·  MW 1007.2 g/mol

Oxytocin (CAS 50-56-6) — full MolGod record →
Safety data sheet with all sections: GHS classification, transport, regulatory status, spectra, 3D model and literature.
Loading molecule...
3D model Oxytocin, CAS 50-56-6, molecular formula C43H66N12O12S2, molar mass 1007.2 g/mol
About Oxytocin (CAS 50-56-6)

Oxytocin (CAS 50-56-6) is a chemical compound registered under number CAS 50-56-6, with the molecular formula C43H66N12O12S2, and a molar mass of 1007.2 g/mol.

The molecule contains 135 atoms connected by 137 chemical bonds. The full systematic IUPAC name of this compound is (2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = -2.6 (negative value, a hydrophilic compound), polar surface area PSA = 450 Ų, 12 donors and 15 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC43H66N12O12S2
Molar mass1007.2 g/mol
IUPAC(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChIKeyXNOPRXBHLZRZKH-DSZYJQQASA-N
logP (XLogP3)-2.6
PSA450 Ų
HBD / HBA12 / 15
PubChem CIDCID 439302 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS08
GHS08

H302 — Harmful if swallowed

H361 — Suspected of damaging fertility or the unborn child

Scientific literature

Related literature

13 articles · 11 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 13)

2004: number of articles 120042012: number of articles 12025: number of articles 920252026: number of articles 22026

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
OXYTOCIN · 50-56-6 · Pitocin · Endopituitrina · Syntocinon · Ocytocin · Orasthin · Oxitocina · Oxytocine · Oxytocinum · Oxystin · Synthetic oxytocin · Piton S · (1-Hemicystine)oxytocin · Syntocinone
Data sources
Buy in the shop
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/439302
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Oxytocin (CAS 50-56-6), C43H66N12O12S2 - 3D ball-and-stick molecular model, engraved element symbols (C H N O S), MolGod STL previewDownload image

MG-STL-50-56-6-ENGRAVED · 1,629,120 △ · 78 MB · SHA-256 3b696d12d5d16bb4

Download 3D model · ENGRAVED · C H N O S

Oxytocin (CAS 50-56-6), C43H66N12O12S2 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-50-56-6-NORMAL · 57,696 △ · 3 MB · SHA-256 a30e9588096dc317

Download 3D model

Model
Oxytocin · 50-56-6
InChIKey
XNOPRXBHLZRZKH-DSZYJQQASA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Oxytocin (CAS 50-56-6)
License & provenance record
Oxytocin (CAS 50-56-6) →
MolGod molecule record
Oxytocin →
Source data
PubChem CID 439302 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 2ea9a8c82836 · generated 2026-10-23
SHA-256 (STL)
a30e9588096dc3173442cbb35c111a8173679c319fe23f192205b163146c75f2
MD5 (STL)
f21140d5b1377e91ebbcb7172408ed17
Model identifier
MG-STL-50-56-6
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet
Free printable molecule model
Download the model, print it and use it in education. When you publish a photo, a material or an adaptation, the CC BY-SA 4.0 International licence requires you to credit “MolGod Scientific” as the author of the model, link to the original and to the licence text, indicate any changes you made and share adaptations under the same licence. A ready-to-use attribution text is in this section. No sign-up, no fees and no obligation to leave a review.

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—