(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C32H46N2O3 — CID 169312787

IUPAC(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H46N2O3/c1-20(5-14-30(37)34-24-9-7-23(8-10-24)33-21(2)35)27-12-13-28-26-11-6-22-19-25(36)15-17-31(22,3)29(26)16-18-32(27,28)4/h6-10,20,25-29,36H,5,11-19H2,1-4H3,(H,33,35)(H,34,37)/t20-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyBYBBOMXWMNNVBN-KIKWYLJFSA-N
MW506.73 g/mol
LogP6.94
Rot. Bonds6

About (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 169312787) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID169312787
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H46N2O3/c1-20(5-14-30(37)34-24-9-7-23(8-10-24)33-21(2)35)27-12-13-28-26-11-6-22-19-25(36)15-17-31(22,3)29(26)16-18-32(27,28)4/h6-10,20,25-29,36H,5,11-19H2,1-4H3,(H,33,35)(H,34,37)/t20-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyBYBBOMXWMNNVBN-KIKWYLJFSA-N
XLogP6.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 169312787) is (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is CC(=O)Nc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is BYBBOMXWMNNVBN-KIKWYLJFSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-20(5-14-30(37)34-24-9-7-23(8-10-24)33-21(2)35)27-12-13-28-26-11-6-22-19-25(36)15-17-31(22,3)29(26)16-18-32(27,28)4/h6-10,20,25-29,36H,5,11-19H2,1-4H3,(H,33,35)(H,34,37)/t20-,25+,26+,27-,28+,29+,31+,32-/m1/s1.
What are the key properties of (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 506.73 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-acetamidophenyl)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 169312787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).