Pentagestrone

Name: Pentagestrone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₃₈O₃ — CID 3047827

💊View drug profile → pentagestrone

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C

InChIInChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1

InChIKeyRBFQPFFCDLXWQK-UXUCURBISA-N

MW398.59 g/mol

LogP5.72

Rot. Bonds3

About Pentagestrone

Pentagestrone (PubChem CID 3047827) has the molecular formula C₂₆H₃₈O₃ and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name	Pentagestrone
PubChem CID	3047827
Molecular Formula	C₂₆H₃₈O₃
Molecular Weight	398.59 g/mol
Exact Mass	398.28
IUPAC Name	1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI	InChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1
InChIKey	RBFQPFFCDLXWQK-UXUCURBISA-N
XLogP	5.72
TPSA	46.53 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Pentagestrone?

The IUPAC name of Pentagestrone (CID 3047827) is 1-[(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for Pentagestrone?

The canonical SMILES for Pentagestrone is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of Pentagestrone?

The InChIKey is RBFQPFFCDLXWQK-UXUCURBISA-N. The full InChI is InChI=1S/C26H38O3/c1-17(27)26(28)15-12-23-21-9-8-18-16-20(29-19-6-4-5-7-19)10-13-24(18,2)22(21)11-14-25(23,26)3/h8,16,19,21-23,28H,4-7,9-15H2,1-3H3/t21-,22+,23+,24+,25+,26+/m1/s1.

What are the key properties of Pentagestrone?

Pentagestrone has a molecular weight of 398.59 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Pentagestrone is sourced from PubChem (CID 3047827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: P · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 3047827 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 3423 — approved-drug record (CC BY-SA 4.0)

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