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

C27H43NO2 — CID 129439390

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

(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 129439390) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 129439390
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=NO)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C27H43NO2/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/h15,17-18,20-23,30H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,26+,27+/m0/s1
• InChIKey: LVYGYHKQJHFGNS-UIHVHFGTSA-N
• XLogP: 7.04
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 129439390) is (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-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 (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=NO)CC[C@]4(C)[C@@H]3CC[C@@]21C.

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

The InChIKey is LVYGYHKQJHFGNS-UIHVHFGTSA-N. The full InChI is InChI=1S/C27H43NO2/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/h15,17-18,20-23,30H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,26+,27+/m0/s1.

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

(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 413.65 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 129439390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).