# 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](https://pubchem.ncbi.nlm.nih.gov/compound/163285445)  
**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`  
**InChIKey:** `VTSMRTHVUHLPNJ-UEPAUOGZSA-N`  
**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`  

## Physicochemical properties

| Parameter | Value |
|---|---|
| logP (XLogP3) | 2.6 |
| PSA | 126 Ų |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 8 |
| Rotatable bonds | 5 |
| Heavy atoms | 35 |

## 3D structure

The molecule contains 69 atoms connected by 73 chemical bonds. Interactive 3D model 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 · Generator: MOL-GOD v3.12.33*