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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one

C34H52N4O3 — CID 170306585

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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one (PubChem CID 170306585) has the molecular formula C34H52N4O3 and a molecular weight of 564.82 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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
• PubChem CID: 170306585
• Molecular Formula: C34H52N4O3
• Molecular Weight: 564.82 g/mol
• Exact Mass: 564.40
• 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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one
• SMILES: COc1cc(N2CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C[C@@H]2C)ncn1
• InChI: InChI=1S/C34H52N4O3/c1-22(6-11-32(40)37-16-17-38(23(2)20-37)30-19-31(41-5)36-21-35-30)27-9-10-28-26-8-7-24-18-25(39)12-14-33(24,3)29(26)13-15-34(27,28)4/h7,19,21-23,25-29,39H,6,8-18,20H2,1-5H3/t22?,23-,25-,26-,27+,28-,29-,33-,34+/m0/s1
• InChIKey: VMAHZLQJUNEFKP-YHQUIHKWSA-N
• XLogP: 5.88
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.82
LogP ≤ 5	5.88
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 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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one (CID 170306585) 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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one is COc1cc(N2CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C[C@@H]2C)ncn1.

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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one?

The InChIKey is VMAHZLQJUNEFKP-YHQUIHKWSA-N. The full InChI is InChI=1S/C34H52N4O3/c1-22(6-11-32(40)37-16-17-38(23(2)20-37)30-19-31(41-5)36-21-35-30)27-9-10-28-26-8-7-24-18-25(39)12-14-33(24,3)29(26)13-15-34(27,28)4/h7,19,21-23,25-29,39H,6,8-18,20H2,1-5H3/t22?,23-,25-,26-,27+,28-,29-,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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one has a molecular weight of 564.82 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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)-4-(6-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]pentan-1-one is sourced from PubChem (CID 170306585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).