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

C19H27NO3 — CID 15160291

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

(6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 15160291) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 15160291
• Molecular Formula: C19H27NO3
• Molecular Weight: 317.43 g/mol
• Exact Mass: 317.20
• IUPAC Name: (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C19H27NO3/c1-18-7-5-11(21)9-15(18)16(20-23)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,17,22-23H,3-8,10H2,1-2H3/b20-16+/t12-,13-,14-,17-,18+,19-/m0/s1
• InChIKey: NMYWNOLKCQNSCX-OTQQBNQMSA-N
• XLogP: 3.32
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.43
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 15160291) is (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O.

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

The InChIKey is NMYWNOLKCQNSCX-OTQQBNQMSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18-7-5-11(21)9-15(18)16(20-23)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,17,22-23H,3-8,10H2,1-2H3/b20-16+/t12-,13-,14-,17-,18+,19-/m0/s1.

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

(6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 317.43 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 15160291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).