(4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

C37H64N2O4 — CID 166346412

About (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

(4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (PubChem CID 166346412) has the molecular formula C37H64N2O4 and a molecular weight of 600.93 g/mol. Its IUPAC name is (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• PubChem CID: 166346412
• Molecular Formula: C37H64N2O4
• Molecular Weight: 600.93 g/mol
• Exact Mass: 600.49
• IUPAC Name: (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one
• SMILES: CC(C)C1CCC(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)CC2)CC1
• InChI: InChI=1S/C37H64N2O4/c1-23(2)25-7-9-27(10-8-25)38-16-18-39(19-17-38)34(43)13-6-24(3)29-11-12-30-35-31(22-33(42)37(29,30)5)36(4)15-14-28(40)20-26(36)21-32(35)41/h23-33,35,40-42H,6-22H2,1-5H3/t24-,25?,26+,27?,28-,29-,30+,31+,32-,33+,35+,36+,37-/m1/s1
• InChIKey: QJXLGSYFSYNXRX-QKWWHVEDSA-N
• XLogP: 5.72
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The IUPAC name of (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one (CID 166346412) is (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one.

What is the SMILES notation for (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The canonical SMILES for (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is CC(C)C1CCC(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)CC2)CC1.

What is the InChIKey of (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

The InChIKey is QJXLGSYFSYNXRX-QKWWHVEDSA-N. The full InChI is InChI=1S/C37H64N2O4/c1-23(2)25-7-9-27(10-8-25)38-16-18-39(19-17-38)34(43)13-6-24(3)29-11-12-30-35-31(22-33(42)37(29,30)5)36(4)15-14-28(40)20-26(36)21-32(35)41/h23-33,35,40-42H,6-22H2,1-5H3/t24-,25?,26+,27?,28-,29-,30+,31+,32-,33+,35+,36+,37-/m1/s1.

What are the key properties of (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one?

(4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one has a molecular weight of 600.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one is sourced from PubChem (CID 166346412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).