[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone

C40H58Cl2N2O2 — CID 54550693

IUPAC[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2O)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C40H58Cl2N2O2/c1-35(2)15-9-16-38(5)30(35)14-17-40(7)31(38)13-12-26-27-24-37(4,19-18-36(27,3)20-21-39(26,40)6)34(46)44-23-22-43(25-32(44)45)33-28(41)10-8-11-29(33)42/h8,10-12,27,30-32,45H,9,13-25H2,1-7H3/t27-,30?,31?,32?,36-,37?,38+,39-,40-/m1/s1
InChIKeyZJRPCQXXZFCHRF-CIUNWFTDSA-N
MW669.82 g/mol
LogP10.15
Rot. Bonds2

About [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone

[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone (PubChem CID 54550693) has the molecular formula C40H58Cl2N2O2 and a molecular weight of 669.82 g/mol. Its IUPAC name is [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone
PubChem CID54550693
Molecular FormulaC40H58Cl2N2O2
Molecular Weight669.82 g/mol
Exact Mass668.39
IUPAC Name[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2O)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C40H58Cl2N2O2/c1-35(2)15-9-16-38(5)30(35)14-17-40(7)31(38)13-12-26-27-24-37(4,19-18-36(27,3)20-21-39(26,40)6)34(46)44-23-22-43(25-32(44)45)33-28(41)10-8-11-29(33)42/h8,10-12,27,30-32,45H,9,13-25H2,1-7H3/t27-,30?,31?,32?,36-,37?,38+,39-,40-/m1/s1
InChIKeyZJRPCQXXZFCHRF-CIUNWFTDSA-N
XLogP10.15
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 510.15
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,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone?
The IUPAC name of [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone (CID 54550693) is [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone.
What is the SMILES notation for [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone?
The canonical SMILES for [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone is CC1(C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2O)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone?
The InChIKey is ZJRPCQXXZFCHRF-CIUNWFTDSA-N. The full InChI is InChI=1S/C40H58Cl2N2O2/c1-35(2)15-9-16-38(5)30(35)14-17-40(7)31(38)13-12-26-27-24-37(4,19-18-36(27,3)20-21-39(26,40)6)34(46)44-23-22-43(25-32(44)45)33-28(41)10-8-11-29(33)42/h8,10-12,27,30-32,45H,9,13-25H2,1-7H3/t27-,30?,31?,32?,36-,37?,38+,39-,40-/m1/s1.
What are the key properties of [(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone?
[(4aS,6aS,6bR,12aS,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone has a molecular weight of 669.82 g/mol, XLogP of 10.15, 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,14bS)-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-(2,6-dichlorophenyl)-2-hydroxypiperazin-1-yl]methanone is sourced from PubChem (CID 54550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).