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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one

C33H52N4O2 — CID 170306154

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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one (PubChem CID 170306154) has the molecular formula C33H52N4O2 and a molecular weight of 536.81 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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one
• PubChem CID: 170306154
• Molecular Formula: C33H52N4O2
• Molecular Weight: 536.81 g/mol
• Exact Mass: 536.41
• 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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one
• SMILES: CC(CCC(=O)N1CCN(c2ccnn2C)C(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/C33H52N4O2/c1-22(6-11-31(39)36-18-19-37(23(2)21-36)30-14-17-34-35(30)5)27-9-10-28-26-8-7-24-20-25(38)12-15-32(24,3)29(26)13-16-33(27,28)4/h7,14,17,22-23,25-29,38H,6,8-13,15-16,18-21H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,32-,33+/m0/s1
• InChIKey: WABGIJULEGGZSY-DSOMUPPZSA-N
• XLogP: 5.81
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.81
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one (CID 170306154) 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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one is CC(CCC(=O)N1CCN(c2ccnn2C)C(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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one?

The InChIKey is WABGIJULEGGZSY-DSOMUPPZSA-N. The full InChI is InChI=1S/C33H52N4O2/c1-22(6-11-31(39)36-18-19-37(23(2)21-36)30-14-17-34-35(30)5)27-9-10-28-26-8-7-24-20-25(38)12-15-32(24,3)29(26)13-16-33(27,28)4/h7,14,17,22-23,25-29,38H,6,8-13,15-16,18-21H2,1-5H3/t22?,23?,25-,26-,27+,28-,29-,32-,33+/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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 536.81 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3-methyl-4-(2-methylpyrazol-3-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 170306154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).