[(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-methoxyphenyl)piperazin-1-yl]methanone

C41H62N2O3 — CID 15954948

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-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CCC5[C@@]6(C)C(O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C41H62N2O3/c1-36(2)17-16-34(44)41(7)32(36)15-18-40(6)33(41)14-13-28-29-27-38(4,20-19-37(29,3)21-22-39(28,40)5)35(45)43-25-23-42(24-26-43)30-11-9-10-12-31(30)46-8/h9-13,29,32-34,44H,14-27H2,1-8H3/t29-,32?,33?,34?,37+,38?,39+,40+,41-/m0/s1
InChIKeyZKZZRXCDRJPFME-WPHJKLCOSA-N
MW630.96 g/mol
LogP8.51
Rot. Bonds3

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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 15954948) has the molecular formula C41H62N2O3 and a molecular weight of 630.96 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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID15954948
Molecular FormulaC41H62N2O3
Molecular Weight630.96 g/mol
Exact Mass630.48
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-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CCC5[C@@]6(C)C(O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1
InChIInChI=1S/C41H62N2O3/c1-36(2)17-16-34(44)41(7)32(36)15-18-40(6)33(41)14-13-28-29-27-38(4,20-19-37(29,3)21-22-39(28,40)5)35(45)43-25-23-42(24-26-43)30-11-9-10-12-31(30)46-8/h9-13,29,32-34,44H,14-27H2,1-8H3/t29-,32?,33?,34?,37+,38?,39+,40+,41-/m0/s1
InChIKeyZKZZRXCDRJPFME-WPHJKLCOSA-N
XLogP8.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.96
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)piperazin-1-yl]methanone with MolForge

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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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methanone (CID 15954948) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)C2(C)CC[C@]3(C)CC[C@]4(C)C(=CCC5[C@@]6(C)C(O)CCC(C)(C)C6CC[C@]54C)[C@@H]3C2)CC1.
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-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ZKZZRXCDRJPFME-WPHJKLCOSA-N. The full InChI is InChI=1S/C41H62N2O3/c1-36(2)17-16-34(44)41(7)32(36)15-18-40(6)33(41)14-13-28-29-27-38(4,20-19-37(29,3)21-22-39(28,40)5)35(45)43-25-23-42(24-26-43)30-11-9-10-12-31(30)46-8/h9-13,29,32-34,44H,14-27H2,1-8H3/t29-,32?,33?,34?,37+,38?,39+,40+,41-/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-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 630.96 g/mol, XLogP of 8.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15954948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).