(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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one

C35H51N3O3 — CID 169312166

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one

(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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one (PubChem CID 169312166) has the molecular formula C35H51N3O3 and a molecular weight of 561.81 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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one.

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 169312166
• Molecular Formula: C35H51N3O3
• Molecular Weight: 561.81 g/mol
• Exact Mass: 561.39
• 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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H]1C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H51N3O3/c1-23(5-10-32(40)38-20-19-37(22-24(38)2)33(41)25-13-17-36-18-14-25)29-8-9-30-28-7-6-26-21-27(39)11-15-34(26,3)31(28)12-16-35(29,30)4/h6,13-14,17-18,23-24,27-31,39H,5,7-12,15-16,19-22H2,1-4H3/t23-,24+,27+,28+,29-,30+,31+,34+,35-/m1/s1
• InChIKey: NEPQYLKEASEPCG-XGEGFHRISA-N
• XLogP: 6.11
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one?

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one (CID 169312166) 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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one.

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one?

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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CCN(C(=O)c2ccncc2)C[C@@H]1C)[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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one?

The InChIKey is NEPQYLKEASEPCG-XGEGFHRISA-N. The full InChI is InChI=1S/C35H51N3O3/c1-23(5-10-32(40)38-20-19-37(22-24(38)2)33(41)25-13-17-36-18-14-25)29-8-9-30-28-7-6-26-21-27(39)11-15-34(26,3)31(28)12-16-35(29,30)4/h6,13-14,17-18,23-24,27-31,39H,5,7-12,15-16,19-22H2,1-4H3/t23-,24+,27+,28+,29-,30+,31+,34+,35-/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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one?

(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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one has a molecular weight of 561.81 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).