Methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

CAS 321860-75-7  ·  C27H34O8  ·  MW 486.6 g/mol

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3D model methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate, CAS 321860-75-7, molecular formula C27H34O8, molar mass 486.6 g/mol
About Methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is a chemical compound registered under number CAS 321860-75-7, with the molecular formula C27H34O8, and a molar mass of 486.6 g/mol.

The molecule contains 69 atoms connected by 73 chemical bonds. The full systematic IUPAC name of this compound is methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate. 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 (positive value, a lipophilic compound), polar surface area PSA = 126 Ų, 4 donors and 8 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 widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC27H34O8
Masa molowa486.6 g/mol
IUPACmethyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)CCC5=C3C=CC(=C5)O
InChIKeyVTSMRTHVUHLPNJ-UEPAUOGZSA-N
logP (XLogP3)2.6
PSA126 Ų
HBD / HBA4 / 8
PubChem CIDCID 163285445 ↗
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Synonyms
Urea-urethane Compound (~80%) · 321860-75-7 · Phenol, reaction products with 4,4'-sulfonylbis[benzenamine] and 2,4-TDI; PF 201 and Isomers · Ethynyl Estradiol 17-?-D-Glucuronide Methyl Ester
Data sources
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License & Provenance

MolGod 3D molecular model
methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate — CAS 321860-75-7

License: CC BY-SA 4.0 (source rights NIEUSTALONE — not yet granted for this model)

MolGod License & Provenance Record:
methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CAS 321860-75-7) — License & Provenance

Source:
methyl (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CAS 321860-75-7) — MolGod molecule record

Source data: PubChem CID 163285445

STL: Download 3D model (1 MB)

SHA-256: 77de5b4ced38883624e8715e36648d2f7405d7ee02c4b67487c92d854f894314

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Source data: PubChem CID 163285445

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