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

C28H33F2NO5 — CID 129233411

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

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 129233411) has the molecular formula C28H33F2NO5 and a molecular weight of 501.57 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 129233411
• Molecular Formula: C28H33F2NO5
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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)[C@@H]1C[C@@H](CN(O)c1ccccc1)[C@@H]2C(=O)CO
• InChI: InChI=1S/C28H33F2NO5/c1-26-13-24(35)28(30)20(12-22(29)21-11-18(33)8-9-27(21,28)2)19(26)10-16(25(26)23(34)15-32)14-31(36)17-6-4-3-5-7-17/h3-9,11,16,19-20,22,24-25,32,35-36H,10,12-15H2,1-2H3/t16-,19-,20-,22-,24-,25+,26-,27-,28-/m0/s1
• InChIKey: IPWUMZRXFSQTDQ-AETKGCFSSA-N
• XLogP: 3.60
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.60
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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 129233411) is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-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)[C@@H]1C[C@@H](CN(O)c1ccccc1)[C@@H]2C(=O)CO.

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

The InChIKey is IPWUMZRXFSQTDQ-AETKGCFSSA-N. The full InChI is InChI=1S/C28H33F2NO5/c1-26-13-24(35)28(30)20(12-22(29)21-11-18(33)8-9-27(21,28)2)19(26)10-16(25(26)23(34)15-32)14-31(36)17-6-4-3-5-7-17/h3-9,11,16,19-20,22,24-25,32,35-36H,10,12-15H2,1-2H3/t16-,19-,20-,22-,24-,25+,26-,27-,28-/m0/s1.

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

(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 501.57 g/mol, XLogP of 3.60, 5 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,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129233411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).