(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H34F3NO5 — CID 129233392

About (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 129233392) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 129233392
• Molecular Formula: C29H34F3NO5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.24
• IUPAC Name: (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)C1C[C@@H](CN(O)Cc1ccc(F)cc1)[C@@H]2C(=O)CO
• InChI: InChI=1S/C29H34F3NO5/c1-27-12-25(37)29(32)21(11-23(31)22-10-19(35)7-8-28(22,29)2)20(27)9-17(26(27)24(36)15-34)14-33(38)13-16-3-5-18(30)6-4-16/h3-8,10,17,20-21,23,25-26,34,37-38H,9,11-15H2,1-2H3/t17-,20?,21-,23-,25-,26+,27-,28-,29-/m0/s1
• InChIKey: KCVIJBABCIGLBY-WKWATWFDSA-N
• XLogP: 3.74
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 129233392) is (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)C1C[C@@H](CN(O)Cc1ccc(F)cc1)[C@@H]2C(=O)CO.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is KCVIJBABCIGLBY-WKWATWFDSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-27-12-25(37)29(32)21(11-23(31)22-10-19(35)7-8-28(22,29)2)20(27)9-17(26(27)24(36)15-34)14-33(38)13-16-3-5-18(30)6-4-16/h3-8,10,17,20-21,23,25-26,34,37-38H,9,11-15H2,1-2H3/t17-,20?,21-,23-,25-,26+,27-,28-,29-/m0/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one?

(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 533.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129233392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).