(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-4-ylethyl)pentanamide

C32H48N2O2 — CID 169312313

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-4-ylethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)CCc1ccncc1)[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(5-10-30(36)34(4)20-15-23-13-18-33-19-14-23)27-8-9-28-26-7-6-24-21-25(35)11-16-31(24,2)29(26)12-17-32(27,28)3/h6,13-14,18-19,22,25-29,35H,5,7-12,15-17,20-21H2,1-4H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyXLEAOAIUNLTKPZ-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-4-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-4-ylethyl)pentanamide (PubChem CID 169312313) 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-4-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-4-ylethyl)pentanamide
PubChem CID169312313
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-4-ylethyl)pentanamide
SMILESC[C@H](CCC(=O)N(C)CCc1ccncc1)[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(5-10-30(36)34(4)20-15-23-13-18-33-19-14-23)27-8-9-28-26-7-6-24-21-25(35)11-16-31(24,2)29(26)12-17-32(27,28)3/h6,13-14,18-19,22,25-29,35H,5,7-12,15-17,20-21H2,1-4H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKeyXLEAOAIUNLTKPZ-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-4-ylethyl)pentanamide with MolForge

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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-4-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-4-ylethyl)pentanamide (CID 169312313) 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-4-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-4-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-4-ylethyl)pentanamide is C[C@H](CCC(=O)N(C)CCc1ccncc1)[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-4-ylethyl)pentanamide?
The InChIKey is XLEAOAIUNLTKPZ-NWKCFVCZSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-22(5-10-30(36)34(4)20-15-23-13-18-33-19-14-23)27-8-9-28-26-7-6-24-21-25(35)11-16-31(24,2)29(26)12-17-32(27,28)3/h6,13-14,18-19,22,25-29,35H,5,7-12,15-17,20-21H2,1-4H3/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-4-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-4-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-4-ylethyl)pentanamide is sourced from PubChem (CID 169312313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).