# 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
PubChem CID: 163285445
InChIKey: VTSMRTHVUHLPNJ-UEPAUOGZSA-N
Molecular formula: C27H34O8
Molar mass: 486.6 g/mol
IUPAC: 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
SMILES: C[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
InChI: InChI=1S/C27H34O8/c1-4-27(35-25-22(31)20(29)21(30)23(34-25)24(32)33-3)12-10-19-18-7-5-14-13-15(28)6-8-16(14)17(18)9-11-26(19,27)2/h1,6,8,13,17-23,25,28-31H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+,22-,23+,25+,26+,27+/m1/s1
logP (XLogP3): 2.6
PSA: 126 A^2
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 35
3D structure: 69 atoms, 73 bonds

## About the compound

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 CAS number 321860-75-7. Molecular formula: C27H34O8. Molar mass: 486.6 g/mol. The full systematic IUPAC name 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 molecule contains 69 atoms connected by 73 chemical bonds. 
Chemical data comes from the PubChem (NIH), ChEMBL (EBI) and NIST WebBook databases. GHS statement translations comply with the CLP Regulation (EC 1272/2008). Interactive 3D model and 2D skeleton available at: https://molgod.org/molecule/321860-75-7/


## 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

  - PubChem CID 163285445: https://pubchem.ncbi.nlm.nih.gov/compound/163285445
  - NIST WebBook: https://webbook.nist.gov/cgi/cbook.cgi?ID=321860-75-7
  - ChEMBL: https://www.ebi.ac.uk/chembl/g/#search_results/all/query=321860-75-7

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Last updated: 2026-09-25
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