[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C40H59ClN2O2 — CID 18655734

IUPAC[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H59ClN2O2/c1-35(2)16-15-33(44)40(7)31(35)14-17-39(6)32(40)13-12-27-28-26-37(4,19-18-36(28,3)20-21-38(27,39)5)34(45)43-24-22-42(23-25-43)30-11-9-8-10-29(30)41/h8-12,28,31-33,44H,13-26H2,1-7H3/t28-,31?,32?,33?,36+,37?,38+,39+,40-/m0/s1
InChIKeyMMZKXPIMLLTVFF-JKULWBHUSA-N
MW635.38 g/mol
LogP9.15
Rot. Bonds2

About [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 18655734) has the molecular formula C40H59ClN2O2 and a molecular weight of 635.38 g/mol. Its IUPAC name is [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID18655734
Molecular FormulaC40H59ClN2O2
Molecular Weight635.38 g/mol
Exact Mass634.43
IUPAC Name[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H59ClN2O2/c1-35(2)16-15-33(44)40(7)31(35)14-17-39(6)32(40)13-12-27-28-26-37(4,19-18-36(28,3)20-21-38(27,39)5)34(45)43-24-22-42(23-25-43)30-11-9-8-10-29(30)41/h8-12,28,31-33,44H,13-26H2,1-7H3/t28-,31?,32?,33?,36+,37?,38+,39+,40-/m0/s1
InChIKeyMMZKXPIMLLTVFF-JKULWBHUSA-N
XLogP9.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.38
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 18655734) is [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is CC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is MMZKXPIMLLTVFF-JKULWBHUSA-N. The full InChI is InChI=1S/C40H59ClN2O2/c1-35(2)16-15-33(44)40(7)31(35)14-17-39(6)32(40)13-12-27-28-26-37(4,19-18-36(28,3)20-21-38(27,39)5)34(45)43-24-22-42(23-25-43)30-11-9-8-10-29(30)41/h8-12,28,31-33,44H,13-26H2,1-7H3/t28-,31?,32?,33?,36+,37?,38+,39+,40-/m0/s1.
What are the key properties of [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 635.38 g/mol, XLogP of 9.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6aS,6bR,12aS,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).