(4R)-1-[4-(4-methoxyphenyl)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

C35H54N2O5 — CID 71692103

About (4R)-1-[4-(4-methoxyphenyl)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-methoxyphenyl)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 71692103) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is (4R)-1-[4-(4-methoxyphenyl)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-methoxyphenyl)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: 71692103
• Molecular Formula: C35H54N2O5
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.40
• IUPAC Name: (4R)-1-[4-(4-methoxyphenyl)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: COc1ccc(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/C35H54N2O5/c1-22(5-12-32(41)37-17-15-36(16-18-37)24-6-8-26(42-4)9-7-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-25(38)19-23(34)20-30(33)39/h6-9,22-23,25,27-31,33,38-40H,5,10-21H2,1-4H3/t22-,23+,25-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1
• InChIKey: VFIVHNCRWMNYMI-UMDUTULISA-N
• XLogP: 4.72
• TPSA: 93.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-(4-methoxyphenyl)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-methoxyphenyl)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 71692103) is (4R)-1-[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(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-methoxyphenyl)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 VFIVHNCRWMNYMI-UMDUTULISA-N. The full InChI is InChI=1S/C35H54N2O5/c1-22(5-12-32(41)37-17-15-36(16-18-37)24-6-8-26(42-4)9-7-24)27-10-11-28-33-29(21-31(40)35(27,28)3)34(2)14-13-25(38)19-23(34)20-30(33)39/h6-9,22-23,25,27-31,33,38-40H,5,10-21H2,1-4H3/t22-,23+,25-,27-,28+,29+,30-,31+,33+,34+,35-/m1/s1.

What are the key properties of (4R)-1-[4-(4-methoxyphenyl)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-methoxyphenyl)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 582.83 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-(4-methoxyphenyl)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 71692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).