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

C28H32BrF2NO5 — CID 129233216

IUPAC(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[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)c1cccc(Br)c1)[C@@H]2C(=O)CO
InChIInChI=1S/C28H32BrF2NO5/c1-26-12-24(36)28(31)20(11-22(30)21-10-18(34)6-7-27(21,28)2)19(26)8-15(25(26)23(35)14-33)13-32(37)17-5-3-4-16(29)9-17/h3-7,9-10,15,19-20,22,24-25,33,36-37H,8,11-14H2,1-2H3/t15-,19-,20-,22-,24-,25+,26-,27-,28-/m0/s1
InChIKeyBOKQYBPRLUAGOH-UTWUNULRSA-N
MW580.47 g/mol
LogP4.37
Rot. Bonds5

About (6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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 129233216) has the molecular formula C28H32BrF2NO5 and a molecular weight of 580.47 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID129233216
Molecular FormulaC28H32BrF2NO5
Molecular Weight580.47 g/mol
Exact Mass579.14
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[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)c1cccc(Br)c1)[C@@H]2C(=O)CO
InChIInChI=1S/C28H32BrF2NO5/c1-26-12-24(36)28(31)20(11-22(30)21-10-18(34)6-7-27(21,28)2)19(26)8-15(25(26)23(35)14-33)13-32(37)17-5-3-4-16(29)9-17/h3-7,9-10,15,19-20,22,24-25,33,36-37H,8,11-14H2,1-2H3/t15-,19-,20-,22-,24-,25+,26-,27-,28-/m0/s1
InChIKeyBOKQYBPRLUAGOH-UTWUNULRSA-N
XLogP4.37
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 134503826
S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233450
1,9-difluoro-18-hydroxy-15-(2-hydroxyacetyl)-14-[[hydroxy(3-phenylpropyl)amino]methyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-3,6,7-trien-5-one
CID 123602120
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70360360
(6S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6,11-difluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10409468
(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
2-benzylidene-4-[(6S,8S,9R,10S,11S,13R,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 67657145
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 129233216) is (6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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)[C@@H]1C[C@@H](CN(O)c1cccc(Br)c1)[C@@H]2C(=O)CO.
What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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 BOKQYBPRLUAGOH-UTWUNULRSA-N. The full InChI is InChI=1S/C28H32BrF2NO5/c1-26-12-24(36)28(31)20(11-22(30)21-10-18(34)6-7-27(21,28)2)19(26)8-15(25(26)23(35)14-33)13-32(37)17-5-3-4-16(29)9-17/h3-7,9-10,15,19-20,22,24-25,33,36-37H,8,11-14H2,1-2H3/t15-,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)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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 580.47 g/mol, XLogP of 4.37, 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)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-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 129233216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).