[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate

C42H60Cl2N2O3 — CID 54559664

IUPAC[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate
SMILESCC(=O)OC1CN(c2c(Cl)cccc2Cl)CCN1C(=O)C1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C42H60Cl2N2O3/c1-27(47)49-34-26-45(35-30(43)11-9-12-31(35)44)23-24-46(34)36(48)39(5)20-19-38(4)21-22-41(7)28(29(38)25-39)13-14-33-40(6)17-10-16-37(2,3)32(40)15-18-42(33,41)8/h9,11-13,29,32-34H,10,14-26H2,1-8H3/t29-,32?,33?,34?,38-,39?,40+,41-,42-/m1/s1
InChIKeyZPQOHEGLDBFNGW-ODGYKZHMSA-N
MW711.86 g/mol
LogP10.72
Rot. Bonds3

About [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate

[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate (PubChem CID 54559664) has the molecular formula C42H60Cl2N2O3 and a molecular weight of 711.86 g/mol. Its IUPAC name is [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate
PubChem CID54559664
Molecular FormulaC42H60Cl2N2O3
Molecular Weight711.86 g/mol
Exact Mass710.40
IUPAC Name[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate
SMILESCC(=O)OC1CN(c2c(Cl)cccc2Cl)CCN1C(=O)C1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CCCC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C42H60Cl2N2O3/c1-27(47)49-34-26-45(35-30(43)11-9-12-31(35)44)23-24-46(34)36(48)39(5)20-19-38(4)21-22-41(7)28(29(38)25-39)13-14-33-40(6)17-10-16-37(2,3)32(40)15-18-42(33,41)8/h9,11-13,29,32-34H,10,14-26H2,1-8H3/t29-,32?,33?,34?,38-,39?,40+,41-,42-/m1/s1
InChIKeyZPQOHEGLDBFNGW-ODGYKZHMSA-N
XLogP10.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate?
The IUPAC name of [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate (CID 54559664) is [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate.
What is the SMILES notation for [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate?
The canonical SMILES for [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate is CC(=O)OC1CN(c2c(Cl)cccc2Cl)CCN1C(=O)C1(C)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 [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate?
The InChIKey is ZPQOHEGLDBFNGW-ODGYKZHMSA-N. The full InChI is InChI=1S/C42H60Cl2N2O3/c1-27(47)49-34-26-45(35-30(43)11-9-12-31(35)44)23-24-46(34)36(48)39(5)20-19-38(4)21-22-41(7)28(29(38)25-39)13-14-33-40(6)17-10-16-37(2,3)32(40)15-18-42(33,41)8/h9,11-13,29,32-34H,10,14-26H2,1-8H3/t29-,32?,33?,34?,38-,39?,40+,41-,42-/m1/s1.
What are the key properties of [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate?
[1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate has a molecular weight of 711.86 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(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-tetradecahydropicene-2-carbonyl]-4-(2,6-dichlorophenyl)piperazin-2-yl] acetate is sourced from PubChem (CID 54559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).