(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide

C32H48N2O2 — CID 169312188

IUPAC(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)CCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48N2O2/c1-22(7-12-30(36)34(4)19-15-23-6-5-18-33-21-23)27-10-11-28-26-9-8-24-20-25(35)13-16-31(24,2)29(26)14-17-32(27,28)3/h5-6,8,18,21-22,25-29,35H,7,9-17,19-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyFFVUWWDAZAEMFG-NWKCFVCZSA-N
MW492.75 g/mol
LogP6.44
Rot. Bonds7

About (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide

(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide (PubChem CID 169312188) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide.

Molecular Properties

Compound Name(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide
PubChem CID169312188
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)CCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48N2O2/c1-22(7-12-30(36)34(4)19-15-23-6-5-18-33-21-23)27-10-11-28-26-9-8-24-20-25(35)13-16-31(24,2)29(26)14-17-32(27,28)3/h5-6,8,18,21-22,25-29,35H,7,9-17,19-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyFFVUWWDAZAEMFG-NWKCFVCZSA-N
XLogP6.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide?
The IUPAC name of (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide (CID 169312188) is (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide.
What is the SMILES notation for (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide?
The canonical SMILES for (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide is C[C@H](CCC(=O)N(C)CCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide?
The InChIKey is FFVUWWDAZAEMFG-NWKCFVCZSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-22(7-12-30(36)34(4)19-15-23-6-5-18-33-21-23)27-10-11-28-26-9-8-24-20-25(35)13-16-31(24,2)29(26)14-17-32(27,28)3/h5-6,8,18,21-22,25-29,35H,7,9-17,19-20H2,1-4H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1.
What are the key properties of (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide?
(4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide has a molecular weight of 492.75 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-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]-N-methyl-N-(2-pyridin-3-ylethyl)pentanamide is sourced from PubChem (CID 169312188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).