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

C28H44O2 — CID 102271705

About (8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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 102271705) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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: 102271705
• Molecular Formula: C28H44O2
• Molecular Weight: 412.66 g/mol
• Exact Mass: 412.33
• IUPAC Name: (8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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=C(C)[C@@H](C)C[C@H](O)[C@@H](C)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H44O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16,18-19,22-26,30H,1,7-15H2,2-6H3/t18-,19-,22-,23?,24-,25-,26-,27-,28+/m0/s1
• InChIKey: OOXSREBDYUZLTB-WSQGVBPUSA-N
• XLogP: 6.73
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.66
LogP ≤ 5	6.73
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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 102271705) is (8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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=C(C)[C@@H](C)C[C@H](O)[C@@H](C)C1CC[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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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 OOXSREBDYUZLTB-WSQGVBPUSA-N. The full InChI is InChI=1S/C28H44O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16,18-19,22-26,30H,1,7-15H2,2-6H3/t18-,19-,22-,23?,24-,25-,26-,27-,28+/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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 412.66 g/mol, XLogP of 6.73, 5 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)-17-[(2S,3S,5S)-3-hydroxy-5,6-dimethylhept-6-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 102271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).