(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C31H39N3O3 — CID 14307831

About (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 14307831) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 14307831
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CN1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C31H39N3O3/c1-21-18-26-24-8-7-22-19-23(35)9-11-29(22,2)25(24)10-12-30(26,3)31(21,37)27(36)20-33-14-16-34(17-15-33)28-6-4-5-13-32-28/h4-6,9-11,13,19,21,24,26,37H,7-8,12,14-18,20H2,1-3H3/t21-,24-,26+,29+,30+,31+/m1/s1
• InChIKey: YPNIBWQBTDGMDQ-PMXIZSLMSA-N
• XLogP: 3.98
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 14307831) is (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@@]1(O)C(=O)CN1CCN(c2ccccn2)CC1.

What is the InChIKey of (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is YPNIBWQBTDGMDQ-PMXIZSLMSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-21-18-26-24-8-7-22-19-23(35)9-11-29(22,2)25(24)10-12-30(26,3)31(21,37)27(36)20-33-14-16-34(17-15-33)28-6-4-5-13-32-28/h4-6,9-11,13,19,21,24,26,37H,7-8,12,14-18,20H2,1-3H3/t21-,24-,26+,29+,30+,31+/m1/s1.

What are the key properties of (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 501.67 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 14307831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).