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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one

C34H51N3O2 — CID 170306429

About 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one

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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one (PubChem CID 170306429) has the molecular formula C34H51N3O2 and a molecular weight of 533.80 g/mol. Its IUPAC name is 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one
• PubChem CID: 170306429
• Molecular Formula: C34H51N3O2
• Molecular Weight: 533.80 g/mol
• Exact Mass: 533.40
• IUPAC Name: 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one
• SMILES: CC(CCC(=O)N1CCN(c2ccncc2)[C@@H](C)C1)[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/C34H51N3O2/c1-23(5-10-32(39)36-19-20-37(24(2)22-36)26-13-17-35-18-14-26)29-8-9-30-28-7-6-25-21-27(38)11-15-33(25,3)31(28)12-16-34(29,30)4/h6,13-14,17-18,23-24,27-31,38H,5,7-12,15-16,19-22H2,1-4H3/t23?,24-,27-,28-,29+,30-,31-,33-,34+/m0/s1
• InChIKey: YQHODCUCVFLCLU-HDTAGXINSA-N
• XLogP: 6.47
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	6.47
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 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one?

The IUPAC name of 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one (CID 170306429) is 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one.

What is the SMILES notation for 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one?

The canonical SMILES for 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one is CC(CCC(=O)N1CCN(c2ccncc2)[C@@H](C)C1)[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 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one?

The InChIKey is YQHODCUCVFLCLU-HDTAGXINSA-N. The full InChI is InChI=1S/C34H51N3O2/c1-23(5-10-32(39)36-19-20-37(24(2)22-36)26-13-17-35-18-14-26)29-8-9-30-28-7-6-25-21-27(38)11-15-33(25,3)31(28)12-16-34(29,30)4/h6,13-14,17-18,23-24,27-31,38H,5,7-12,15-16,19-22H2,1-4H3/t23?,24-,27-,28-,29+,30-,31-,33-,34+/m0/s1.

What are the key properties of 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one?

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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one has a molecular weight of 533.80 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(3S)-3-methyl-4-pyridin-4-ylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 170306429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).