(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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one

C33H50N4O2 — CID 169312034

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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one (PubChem CID 169312034) has the molecular formula C33H50N4O2 and a molecular weight of 534.79 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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one
• PubChem CID: 169312034
• Molecular Formula: C33H50N4O2
• Molecular Weight: 534.79 g/mol
• Exact Mass: 534.39
• 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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one
• SMILES: Cc1cncnc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C33H50N4O2/c1-22(5-10-30(39)36-15-17-37(18-16-36)31-23(2)20-34-21-35-31)27-8-9-28-26-7-6-24-19-25(38)11-13-32(24,3)29(26)12-14-33(27,28)4/h6,20-22,25-29,38H,5,7-19H2,1-4H3/t22-,25+,26+,27-,28+,29+,32+,33-/m1/s1
• InChIKey: KLDGXNMYCWCMOJ-VEQXFWRMSA-N
• XLogP: 5.79
• TPSA: 69.56 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	534.79
LogP ≤ 5	5.79
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 (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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one (CID 169312034) 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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one is Cc1cncnc1N1CCN(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.

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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one?

The InChIKey is KLDGXNMYCWCMOJ-VEQXFWRMSA-N. The full InChI is InChI=1S/C33H50N4O2/c1-22(5-10-30(39)36-15-17-37(18-16-36)31-23(2)20-34-21-35-31)27-8-9-28-26-7-6-24-19-25(38)11-13-32(24,3)29(26)12-14-33(27,28)4/h6,20-22,25-29,38H,5,7-19H2,1-4H3/t22-,25+,26+,27-,28+,29+,32+,33-/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-[4-(5-methylpyrimidin-4-yl)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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 534.79 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).