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

C63H99F2NO6S — CID 159799512

IUPAC(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O)C2C3CCC([C@H](C)CCN=C=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12
InChIInChI=1S/C36H55FO4S.C27H44FNO2/c1-7-27-32-33(37)24(4)17-19-36(32,6)30-18-20-35(5)28(15-16-29(35)31(30)34(27)39)23(3)9-8-10-25(38)21-42(40,41)26-13-11-22(2)12-14-26;1-6-18-23-24(28)17(3)9-12-27(23,5)21-10-13-26(4)19(16(2)11-14-29-15-30)7-8-20(26)22(21)25(18)31/h11-14,23-24,27-34,39H,7-10,15-21H2,1-6H3;16-25,31H,6-14H2,1-5H3/t23-,24-,27-,28?,29?,30?,31?,32-,33+,34?,35-,36-;16-,17-,18-,19?,20?,21?,22?,23-,24+,25?,26-,27-/m11/s1
InChIKeyNJPJPYDKGICNMS-PCYIRCHGSA-N
MW1036.55 g/mol
LogP14.19
Rot. Bonds14

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

(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 159799512) has the molecular formula C63H99F2NO6S and a molecular weight of 1036.55 g/mol. Its IUPAC name is (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID159799512
Molecular FormulaC63H99F2NO6S
Molecular Weight1036.55 g/mol
Exact Mass1035.72
IUPAC Name(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O)C2C3CCC([C@H](C)CCN=C=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12
InChIInChI=1S/C36H55FO4S.C27H44FNO2/c1-7-27-32-33(37)24(4)17-19-36(32,6)30-18-20-35(5)28(15-16-29(35)31(30)34(27)39)23(3)9-8-10-25(38)21-42(40,41)26-13-11-22(2)12-14-26;1-6-18-23-24(28)17(3)9-12-27(23,5)21-10-13-26(4)19(16(2)11-14-29-15-30)7-8-20(26)22(21)25(18)31/h11-14,23-24,27-34,39H,7-10,15-21H2,1-6H3;16-25,31H,6-14H2,1-5H3/t23-,24-,27-,28?,29?,30?,31?,32-,33+,34?,35-,36-;16-,17-,18-,19?,20?,21?,22?,23-,24+,25?,26-,27-/m11/s1
InChIKeyNJPJPYDKGICNMS-PCYIRCHGSA-N
XLogP14.19
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.55
LogP ≤ 514.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-1-(4-chlorophenyl)sulfonyl-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]heptan-2-one
CID 159190007
(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-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylheptan-2-one
CID 159529569
4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-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]-N-methylsulfonylpentanamide
CID 166758575
(4R)-4-[(3R,4R,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]-N-(2-methylphenyl)sulfonylpentanamide
CID 158192705
(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-(2,3,4,5,6-pentafluorophenyl)sulfonylheptan-2-one
CID 148904827
(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-17-[(2R)-hexan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 171774791
4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-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]-N-(3-fluorophenyl)sulfonylpentanamide
CID 166758581
1-[(3R)-3-[(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]butyl]-3-(4-fluorophenyl)sulfonylurea
CID 146334760
1-[(3R)-3-[(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]butyl]-3-(4-methoxyphenyl)sulfonylurea
CID 146334762
(4R)-4-[(3R,4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-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]-N-[3-(trifluoromethyl)phenyl]sulfonylpentanamide
CID 162468527
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-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]pentyl] N-(4-methylphenyl)sulfonylcarbamate
CID 146221174
1-[(3R)-3-[(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]butyl]-3-(4-methylphenyl)sulfonylurea
CID 121369766

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 159799512) is (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC[C@H]1C(O)C2C3CCC([C@H](C)CCCC(=O)CS(=O)(=O)c4ccc(C)cc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.CC[C@H]1C(O)C2C3CCC([C@H](C)CCN=C=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](C)[C@H](F)[C@@H]12.
What is the InChIKey of (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is NJPJPYDKGICNMS-PCYIRCHGSA-N. The full InChI is InChI=1S/C36H55FO4S.C27H44FNO2/c1-7-27-32-33(37)24(4)17-19-36(32,6)30-18-20-35(5)28(15-16-29(35)31(30)34(27)39)23(3)9-8-10-25(38)21-42(40,41)26-13-11-22(2)12-14-26;1-6-18-23-24(28)17(3)9-12-27(23,5)21-10-13-26(4)19(16(2)11-14-29-15-30)7-8-20(26)22(21)25(18)31/h11-14,23-24,27-34,39H,7-10,15-21H2,1-6H3;16-25,31H,6-14H2,1-5H3/t23-,24-,27-,28?,29?,30?,31?,32-,33+,34?,35-,36-;16-,17-,18-,19?,20?,21?,22?,23-,24+,25?,26-,27-/m11/s1.
What are the key properties of (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
(6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 1036.55 g/mol, XLogP of 14.19, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)sulfonylheptan-2-one;(3R,4S,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-17-[(2R)-4-isocyanatobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 159799512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).