(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one

C35H53FO5S — CID 149097424

IUPAC(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H53FO5S/c1-6-26-30-18-23(37)14-16-35(30,5)29-15-17-34(4)27(12-13-28(34)32(29)33(26)39)21(2)8-7-9-24(38)20-42(40,41)25-11-10-22(3)31(36)19-25/h10-11,19,21,23,26-30,32-33,37,39H,6-9,12-18,20H2,1-5H3/t21-,23-,26-,27-,28+,29+,30+,32+,33-,34-,35-/m1/s1
InChIKeyQTWPQOYQDDDRNK-WCVVCNEZSA-N
MW604.87 g/mol
LogP6.91
Rot. Bonds9

About (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one

(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one (PubChem CID 149097424) has the molecular formula C35H53FO5S and a molecular weight of 604.87 g/mol. Its IUPAC name is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one
PubChem CID149097424
Molecular FormulaC35H53FO5S
Molecular Weight604.87 g/mol
Exact Mass604.36
IUPAC Name(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C35H53FO5S/c1-6-26-30-18-23(37)14-16-35(30,5)29-15-17-34(4)27(12-13-28(34)32(29)33(26)39)21(2)8-7-9-24(38)20-42(40,41)25-11-10-22(3)31(36)19-25/h10-11,19,21,23,26-30,32-33,37,39H,6-9,12-18,20H2,1-5H3/t21-,23-,26-,27-,28+,29+,30+,32+,33-,34-,35-/m1/s1
InChIKeyQTWPQOYQDDDRNK-WCVVCNEZSA-N
XLogP6.91
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one with MolForge

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Related Compounds

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CID 54759585
US10266560, Example 465
CID 145865916
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 14056197
(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
[(3S,8R,9S,10S,12S,13S,14S)-12-fluoro-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 177852043
3-hydroxypregnan-20-one, Derivative of
CID 11944635
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 53886850
2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310315
(9R,11S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-phenylphenyl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58362982
2-(4-fluorophenyl)sulfonyl-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69905704
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70626953

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one?
The IUPAC name of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one (CID 149097424) is (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one.
What is the SMILES notation for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one?
The canonical SMILES for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)c(F)c4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one?
The InChIKey is QTWPQOYQDDDRNK-WCVVCNEZSA-N. The full InChI is InChI=1S/C35H53FO5S/c1-6-26-30-18-23(37)14-16-35(30,5)29-15-17-34(4)27(12-13-28(34)32(29)33(26)39)21(2)8-7-9-24(38)20-42(40,41)25-11-10-22(3)31(36)19-25/h10-11,19,21,23,26-30,32-33,37,39H,6-9,12-18,20H2,1-5H3/t21-,23-,26-,27-,28+,29+,30+,32+,33-,34-,35-/m1/s1.
What are the key properties of (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one?
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one has a molecular weight of 604.87 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one is sourced from PubChem (CID 149097424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).