(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one

C34H50F2O5S — CID 158876076

IUPAC(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4cccc(F)c4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIInChI=1S/C34H50F2O5S/c1-5-24-30-31(36)28(38)15-17-34(30,4)27-14-16-33(3)25(12-13-26(33)29(27)32(24)39)20(2)8-6-10-22(37)19-42(40,41)23-11-7-9-21(35)18-23/h7,9,11,18,20,24-32,38-39H,5-6,8,10,12-17,19H2,1-4H3/t20-,24-,25?,26?,27?,28-,29?,30-,31+,32?,33-,34-/m1/s1
InChIKeyJCLIVHHPTLMLSR-WRCSWFPFSA-N
MW608.83 g/mol
LogP6.55
Rot. Bonds9

About (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one

(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one (PubChem CID 158876076) has the molecular formula C34H50F2O5S and a molecular weight of 608.83 g/mol. Its IUPAC name is (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one
PubChem CID158876076
Molecular FormulaC34H50F2O5S
Molecular Weight608.83 g/mol
Exact Mass608.33
IUPAC Name(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4cccc(F)c4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12
InChIInChI=1S/C34H50F2O5S/c1-5-24-30-31(36)28(38)15-17-34(30,4)27-14-16-33(3)25(12-13-26(33)29(27)32(24)39)20(2)8-6-10-22(37)19-42(40,41)23-11-7-9-21(35)18-23/h7,9,11,18,20,24-32,38-39H,5-6,8,10,12-17,19H2,1-4H3/t20-,24-,25?,26?,27?,28-,29?,30-,31+,32?,33-,34-/m1/s1
InChIKeyJCLIVHHPTLMLSR-WRCSWFPFSA-N
XLogP6.55
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one with MolForge

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Related Compounds

US10266560, Example 453
CID 145865904
US10266560, Example 456
CID 145865907
US10266560, Example 464
CID 145865915
(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,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 6,6-difluoro-6-(phenylsulfonyl)hexanoate
CID 163297748
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
2-(4-fluorophenyl)sulfanyl-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 21310316
2-(4-fluorophenyl)sulfanyl-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 69905626
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
(7R,8R,9S,10R,13S,14S,17S)-7-[6-(benzenesulfonyl)hexyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88077443
(8R,9R,10R,13S,14S)-7-[6-(benzenesulfonyl)hexyl]-17-hydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88077444
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-7,7,7-trifluoro-5-hydroxyheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124188312

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one?
The IUPAC name of (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one (CID 158876076) is (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one.
What is the SMILES notation for (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one?
The canonical SMILES for (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one is CC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4cccc(F)c4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)[C@@H]12.
What is the InChIKey of (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one?
The InChIKey is JCLIVHHPTLMLSR-WRCSWFPFSA-N. The full InChI is InChI=1S/C34H50F2O5S/c1-5-24-30-31(36)28(38)15-17-34(30,4)27-14-16-33(3)25(12-13-26(33)29(27)32(24)39)20(2)8-6-10-22(37)19-42(40,41)23-11-7-9-21(35)18-23/h7,9,11,18,20,24-32,38-39H,5-6,8,10,12-17,19H2,1-4H3/t20-,24-,25?,26?,27?,28-,29?,30-,31+,32?,33-,34-/m1/s1.
What are the key properties of (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one?
(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one has a molecular weight of 608.83 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-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-fluorophenyl)sulfonylheptan-2-one is sourced from PubChem (CID 158876076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).