(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

C31H46FNO4 — CID 155556966

IUPAC(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
SMILESCc1ccc(F)cc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H46FNO4/c1-17(6-10-28(37)33-25-15-20(32)7-5-18(25)2)22-8-9-23-29-24(16-27(36)31(22,23)4)30(3)12-11-21(34)13-19(30)14-26(29)35/h5,7,15,17,19,21-24,26-27,29,34-36H,6,8-14,16H2,1-4H3,(H,33,37)/t17-,19+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1
InChIKeyPIVOQRZQJJCZOK-QJHTWAMYSA-N
MW515.71 g/mol
LogP5.45
Rot. Bonds5

About (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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

(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 (PubChem CID 155556966) has the molecular formula C31H46FNO4 and a molecular weight of 515.71 g/mol. Its IUPAC name is (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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.

Molecular Properties

Compound Name(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
PubChem CID155556966
Molecular FormulaC31H46FNO4
Molecular Weight515.71 g/mol
Exact Mass515.34
IUPAC Name(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
SMILESCc1ccc(F)cc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C31H46FNO4/c1-17(6-10-28(37)33-25-15-20(32)7-5-18(25)2)22-8-9-23-29-24(16-27(36)31(22,23)4)30(3)12-11-21(34)13-19(30)14-26(29)35/h5,7,15,17,19,21-24,26-27,29,34-36H,6,8-14,16H2,1-4H3,(H,33,37)/t17-,19+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1
InChIKeyPIVOQRZQJJCZOK-QJHTWAMYSA-N
XLogP5.45
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.71
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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?
The IUPAC name of (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 155556966) is (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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.
What is the SMILES notation for (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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?
The canonical SMILES for (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 is Cc1ccc(F)cc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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?
The InChIKey is PIVOQRZQJJCZOK-QJHTWAMYSA-N. The full InChI is InChI=1S/C31H46FNO4/c1-17(6-10-28(37)33-25-15-20(32)7-5-18(25)2)22-8-9-23-29-24(16-27(36)31(22,23)4)30(3)12-11-21(34)13-19(30)14-26(29)35/h5,7,15,17,19,21-24,26-27,29,34-36H,6,8-14,16H2,1-4H3,(H,33,37)/t17-,19+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1.
What are the key properties of (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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?
(4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 has a molecular weight of 515.71 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-fluoro-2-methylphenyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 is sourced from PubChem (CID 155556966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).