(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

C33H50FNO5S — CID 158192705

IUPAC(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
SMILESCCC1C(O)C2C3CCC([C@H](C)CCC(=O)NS(=O)(=O)c4ccccc4C)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)C12
InChIInChI=1S/C33H50FNO5S/c1-6-21-29-30(34)25(36)16-18-33(29,5)24-15-17-32(4)22(12-13-23(32)28(24)31(21)38)19(2)11-14-27(37)35-41(39,40)26-10-8-7-9-20(26)3/h7-10,19,21-25,28-31,36,38H,6,11-18H2,1-5H3,(H,35,37)/t19-,21?,22?,23?,24?,25-,28?,29?,30+,31?,32-,33-/m1/s1
InChIKeyFZYPTBNMHNUOAM-WJNDLIBZSA-N
MW591.83 g/mol
LogP5.79
Rot. Bonds7

About (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

(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 (PubChem CID 158192705) has the molecular formula C33H50FNO5S and a molecular weight of 591.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158192705
Molecular FormulaC33H50FNO5S
Molecular Weight591.83 g/mol
Exact Mass591.34
IUPAC Name(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
SMILESCCC1C(O)C2C3CCC([C@H](C)CCC(=O)NS(=O)(=O)c4ccccc4C)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)C12
InChIInChI=1S/C33H50FNO5S/c1-6-21-29-30(34)25(36)16-18-33(29,5)24-15-17-32(4)22(12-13-23(32)28(24)31(21)38)19(2)11-14-27(37)35-41(39,40)26-10-8-7-9-20(26)3/h7-10,19,21-25,28-31,36,38H,6,11-18H2,1-5H3,(H,35,37)/t19-,21?,22?,23?,24?,25-,28?,29?,30+,31?,32-,33-/m1/s1
InChIKeyFZYPTBNMHNUOAM-WJNDLIBZSA-N
XLogP5.79
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.83
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
(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
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)-N-[2-(benzenesulfonamido)-2-oxoethyl]-4-[(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]pentanamide
CID 121322491
(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
(4R)-N-(benzenesulfonyl)-4-[(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]-N-methylpentanamide
CID 121322330
2-[benzyl-[4-(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)pentanoyl]amino]ethanesulfonic acid
CID 172517472
methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3-hydroxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161052293
(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
ethyl (4R)-4-[(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]pentanoate
CID 11396723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1C(O)C2C3CCC([C@H](C)CCC(=O)NS(=O)(=O)c4ccccc4C)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)[C@H](F)C12.
What is the InChIKey of (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?
The InChIKey is FZYPTBNMHNUOAM-WJNDLIBZSA-N. The full InChI is InChI=1S/C33H50FNO5S/c1-6-21-29-30(34)25(36)16-18-33(29,5)24-15-17-32(4)22(12-13-23(32)28(24)31(21)38)19(2)11-14-27(37)35-41(39,40)26-10-8-7-9-20(26)3/h7-10,19,21-25,28-31,36,38H,6,11-18H2,1-5H3,(H,35,37)/t19-,21?,22?,23?,24?,25-,28?,29?,30+,31?,32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.83 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).