(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide

C31H47NO4 — CID 166625261

IUPAC(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide
SMILESCOc1ccccc1NC(=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]3CC[C@]12C
InChIInChI=1S/C31H47NO4/c1-19(9-12-28(35)32-25-7-5-6-8-27(25)36-4)22-10-11-23-29-24(14-16-31(22,23)3)30(2)15-13-21(33)17-20(30)18-26(29)34/h5-8,19-24,26,29,33-34H,9-18H2,1-4H3,(H,32,35)/t19-,20+,21-,22-,23+,24+,26-,29+,30+,31-/m1/s1
InChIKeyXAPHFDMUBWSQAE-DGWHVHFTSA-N
MW497.72 g/mol
LogP6.04
Rot. Bonds6

About (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide (PubChem CID 166625261) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide
PubChem CID166625261
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Name(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide
SMILESCOc1ccccc1NC(=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]3CC[C@]12C
InChIInChI=1S/C31H47NO4/c1-19(9-12-28(35)32-25-7-5-6-8-27(25)36-4)22-10-11-23-29-24(14-16-31(22,23)3)30(2)15-13-21(33)17-20(30)18-26(29)34/h5-8,19-24,26,29,33-34H,9-18H2,1-4H3,(H,32,35)/t19-,20+,21-,22-,23+,24+,26-,29+,30+,31-/m1/s1
InChIKeyXAPHFDMUBWSQAE-DGWHVHFTSA-N
XLogP6.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide?
The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide (CID 166625261) is (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide.
What is the SMILES notation for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide?
The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide is COc1ccccc1NC(=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]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide?
The InChIKey is XAPHFDMUBWSQAE-DGWHVHFTSA-N. The full InChI is InChI=1S/C31H47NO4/c1-19(9-12-28(35)32-25-7-5-6-8-27(25)36-4)22-10-11-23-29-24(14-16-31(22,23)3)30(2)15-13-21(33)17-20(30)18-26(29)34/h5-8,19-24,26,29,33-34H,9-18H2,1-4H3,(H,32,35)/t19-,20+,21-,22-,23+,24+,26-,29+,30+,31-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide?
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide has a molecular weight of 497.72 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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-methoxyphenyl)pentanamide is sourced from PubChem (CID 166625261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).