(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-pyridin-4-ylpentanamide

C30H44N2O2 — CID 169312211

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-pyridin-4-ylpentanamide
SMILESC[C@H](CCC(=O)N(C)c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H44N2O2/c1-20(5-10-28(34)32(4)22-13-17-31-18-14-22)25-8-9-26-24-7-6-21-19-23(33)11-15-29(21,2)27(24)12-16-30(25,26)3/h6,13-14,17-18,20,23-27,33H,5,7-12,15-16,19H2,1-4H3/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyPMHCNNMWFKSDSM-CMZGQUJUSA-N
MW464.69 g/mol
LogP6.40
Rot. Bonds5

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-pyridin-4-ylpentanamide

(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-pyridin-4-ylpentanamide (PubChem CID 169312211) has the molecular formula C30H44N2O2 and a molecular weight of 464.69 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-pyridin-4-ylpentanamide.

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-pyridin-4-ylpentanamide
PubChem CID169312211
Molecular FormulaC30H44N2O2
Molecular Weight464.69 g/mol
Exact Mass464.34
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-pyridin-4-ylpentanamide
SMILESC[C@H](CCC(=O)N(C)c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H44N2O2/c1-20(5-10-28(34)32(4)22-13-17-31-18-14-22)25-8-9-26-24-7-6-21-19-23(33)11-15-29(21,2)27(24)12-16-30(25,26)3/h6,13-14,17-18,20,23-27,33H,5,7-12,15-16,19H2,1-4H3/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyPMHCNNMWFKSDSM-CMZGQUJUSA-N
XLogP6.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.40
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-pyridin-4-ylpentanamide 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-pyridin-4-ylpentanamide?
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-pyridin-4-ylpentanamide (CID 169312211) 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-pyridin-4-ylpentanamide.
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-pyridin-4-ylpentanamide?
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-pyridin-4-ylpentanamide is C[C@H](CCC(=O)N(C)c1ccncc1)[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-pyridin-4-ylpentanamide?
The InChIKey is PMHCNNMWFKSDSM-CMZGQUJUSA-N. The full InChI is InChI=1S/C30H44N2O2/c1-20(5-10-28(34)32(4)22-13-17-31-18-14-22)25-8-9-26-24-7-6-21-19-23(33)11-15-29(21,2)27(24)12-16-30(25,26)3/h6,13-14,17-18,20,23-27,33H,5,7-12,15-16,19H2,1-4H3/t20-,23+,24+,25-,26+,27+,29+,30-/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-pyridin-4-ylpentanamide?
(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-pyridin-4-ylpentanamide has a molecular weight of 464.69 g/mol, XLogP of 6.40, 5 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-pyridin-4-ylpentanamide is sourced from PubChem (CID 169312211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).