(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H38O2 — CID 132503748

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 132503748) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 132503748
• Molecular Formula: C25H38O2
• Molecular Weight: 370.58 g/mol
• Exact Mass: 370.29
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](c1ccco1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H38O2/c1-16(23-5-4-14-27-23)20-8-9-21-19-7-6-17-15-18(26)10-12-24(17,2)22(19)11-13-25(20,21)3/h4-5,14,16-22,26H,6-13,15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,24-,25+/m0/s1
• InChIKey: BBQJZBGMJBXPHR-CTYBWXJNSA-N
• XLogP: 6.40
• TPSA: 33.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 132503748) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](c1ccco1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is BBQJZBGMJBXPHR-CTYBWXJNSA-N. The full InChI is InChI=1S/C25H38O2/c1-16(23-5-4-14-27-23)20-8-9-21-19-7-6-17-15-18(26)10-12-24(17,2)22(19)11-13-25(20,21)3/h4-5,14,16-22,26H,6-13,15H2,1-3H3/t16-,17-,18-,19-,20+,21-,22-,24-,25+/m0/s1.

What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 370.58 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-(furan-2-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 132503748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).