(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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one

C38H55F3O5S — CID 157132210

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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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(C5(C(F)(F)F)CC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H55F3O5S/c1-5-28-32-21-25(42)15-17-36(32,4)31-16-18-35(3)29(13-14-30(35)33(31)34(28)44)23(2)7-6-8-26(43)22-47(45,46)27-11-9-24(10-12-27)37(19-20-37)38(39,40)41/h9-12,23,25,28-34,42,44H,5-8,13-22H2,1-4H3/t23-,25-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m1/s1
InChIKeyIJWLUEMBWXCYCH-QBYUHNBLSA-N
MW680.91 g/mol
LogP8.06
Rot. Bonds10

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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one (PubChem CID 157132210) has the molecular formula C38H55F3O5S and a molecular weight of 680.91 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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one
PubChem CID157132210
Molecular FormulaC38H55F3O5S
Molecular Weight680.91 g/mol
Exact Mass680.37
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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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(C5(C(F)(F)F)CC5)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H55F3O5S/c1-5-28-32-21-25(42)15-17-36(32,4)31-16-18-35(3)29(13-14-30(35)33(31)34(28)44)23(2)7-6-8-26(43)22-47(45,46)27-11-9-24(10-12-27)37(19-20-37)38(39,40)41/h9-12,23,25,28-34,42,44H,5-8,13-22H2,1-4H3/t23-,25-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m1/s1
InChIKeyIJWLUEMBWXCYCH-QBYUHNBLSA-N
XLogP8.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 58.06
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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one with MolForge

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Related Compounds

US10266560, Example 459
CID 145865910
(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
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
CID 58362952
CID 58362952
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-5-hydroxy-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 70627238
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-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 70627240
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-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 70627242
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[13-(4-methylphenyl)sulfonyltridecyl]-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 88076514
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-7-[13-(4-methylphenyl)sulfonyltridecyl]-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 88076515
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-7-[8-(4-methylphenyl)sulfonyloctyl]-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 88076816
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-7-[8-(4-methylphenyl)sulfonyloctyl]-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 88076817

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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one (CID 157132210) 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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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(C5(C(F)(F)F)CC5)cc4)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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one?
The InChIKey is IJWLUEMBWXCYCH-QBYUHNBLSA-N. The full InChI is InChI=1S/C38H55F3O5S/c1-5-28-32-21-25(42)15-17-36(32,4)31-16-18-35(3)29(13-14-30(35)33(31)34(28)44)23(2)7-6-8-26(43)22-47(45,46)27-11-9-24(10-12-27)37(19-20-37)38(39,40)41/h9-12,23,25,28-34,42,44H,5-8,13-22H2,1-4H3/t23-,25-,28-,29-,30+,31+,32+,33+,34-,35-,36-/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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one has a molecular weight of 680.91 g/mol, XLogP of 8.06, 10 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-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one is sourced from PubChem (CID 157132210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).