(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide

C32H48N2O4 — CID 99567912

IUPAC(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide
SMILESCOc1ccc(/C=N\NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H48N2O4/c1-20(5-12-29(37)34-33-19-21-6-8-24(38-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(35)17-22(31)18-28(30)36/h6-9,19-20,22-23,25-28,30,35-36H,5,10-18H2,1-4H3,(H,34,37)/b33-19-/t20-,22-,23+,25-,26+,27+,28-,30+,31+,32-/m1/s1
InChIKeyOJNMMFFBVGCZFD-BGNDXGTOSA-N
MW524.75 g/mol
LogP5.55
Rot. Bonds7

About (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide

(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide (PubChem CID 99567912) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide
PubChem CID99567912
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide
SMILESCOc1ccc(/C=N\NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H48N2O4/c1-20(5-12-29(37)34-33-19-21-6-8-24(38-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(35)17-22(31)18-28(30)36/h6-9,19-20,22-23,25-28,30,35-36H,5,10-18H2,1-4H3,(H,34,37)/b33-19-/t20-,22-,23+,25-,26+,27+,28-,30+,31+,32-/m1/s1
InChIKeyOJNMMFFBVGCZFD-BGNDXGTOSA-N
XLogP5.55
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide?
The IUPAC name of (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide (CID 99567912) is (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide.
What is the SMILES notation for (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide?
The canonical SMILES for (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide is COc1ccc(/C=N\NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide?
The InChIKey is OJNMMFFBVGCZFD-BGNDXGTOSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-20(5-12-29(37)34-33-19-21-6-8-24(38-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(35)17-22(31)18-28(30)36/h6-9,19-20,22-23,25-28,30,35-36H,5,10-18H2,1-4H3,(H,34,37)/b33-19-/t20-,22-,23+,25-,26+,27+,28-,30+,31+,32-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide?
(4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide has a molecular weight of 524.75 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,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-[(Z)-(4-methoxyphenyl)methylideneamino]pentanamide is sourced from PubChem (CID 99567912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).