(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C27H41NO2 — CID 87257930

About (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 87257930) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 87257930
• Molecular Formula: C27H41NO2
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.31
• IUPAC Name: (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H41NO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-18,20-23,30H,7,9-14,16H2,1-5H3/t18-,20+,21-,22+,23+,26-,27-/m1/s1
• InChIKey: VVRZBEARKYIIDF-LKGWFGLDSA-N
• XLogP: 6.81
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 87257930) is (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

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

The canonical SMILES for (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is VVRZBEARKYIIDF-LKGWFGLDSA-N. The full InChI is InChI=1S/C27H41NO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28-30)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-18,20-23,30H,7,9-14,16H2,1-5H3/t18-,20+,21-,22+,23+,26-,27-/m1/s1.

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

(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 411.63 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 87257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).