(8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C25H38O2 — CID 101055032

About (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 101055032) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 101055032
• Molecular Formula: C25H38O2
• Molecular Weight: 370.58 g/mol
• Exact Mass: 370.29
• IUPAC Name: (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h5,15-16,19-23,27H,1,6-14H2,2-4H3/t16-,19-,20+,21-,22-,23?,24-,25+/m0/s1
• InChIKey: KIVHMQYHGAOJBN-ABSTUWSSSA-N
• XLogP: 5.71
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 101055032) is (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=CCC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is KIVHMQYHGAOJBN-ABSTUWSSSA-N. The full InChI is InChI=1S/C25H38O2/c1-5-6-23(27)16(2)20-9-10-21-19-8-7-17-15-18(26)11-13-24(17,3)22(19)12-14-25(20,21)4/h5,15-16,19-23,27H,1,6-14H2,2-4H3/t16-,19-,20+,21-,22-,23?,24-,25+/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 370.58 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17R)-17-[(2S)-3-hydroxyhex-5-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 101055032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).