[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate

C43H60Cl2N2O4 — CID 15954947

IUPAC[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
SMILESCC(=O)OC1CCC(C)(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5CC(C)(C(=O)N6CCN(c7c(Cl)ccc(C)c7Cl)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C
InChIInChI=1S/C43H60Cl2N2O4/c1-26-10-11-30(44)35(34(26)45)46-20-22-47(23-21-46)37(50)40(6)17-16-39(5)18-19-41(7)28(29(39)25-40)24-31(49)36-42(41,8)15-12-32-38(3,4)14-13-33(43(32,36)9)51-27(2)48/h10-11,24,29,32-33,36H,12-23,25H2,1-9H3/t29-,32?,33?,36?,39+,40?,41+,42+,43+/m0/s1
InChIKeyDNDKTQUMQVCVPY-GMESSJAHSA-N
MW739.87 g/mol
LogP9.86
Rot. Bonds3

About [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate

[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (PubChem CID 15954947) has the molecular formula C43H60Cl2N2O4 and a molecular weight of 739.87 g/mol. Its IUPAC name is [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate.

Molecular Properties

Compound Name[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
PubChem CID15954947
Molecular FormulaC43H60Cl2N2O4
Molecular Weight739.87 g/mol
Exact Mass738.39
IUPAC Name[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
SMILESCC(=O)OC1CCC(C)(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5CC(C)(C(=O)N6CCN(c7c(Cl)ccc(C)c7Cl)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C
InChIInChI=1S/C43H60Cl2N2O4/c1-26-10-11-30(44)35(34(26)45)46-20-22-47(23-21-46)37(50)40(6)17-16-39(5)18-19-41(7)28(29(39)25-40)24-31(49)36-42(41,8)15-12-32-38(3,4)14-13-33(43(32,36)9)51-27(2)48/h10-11,24,29,32-33,36H,12-23,25H2,1-9H3/t29-,32?,33?,36?,39+,40?,41+,42+,43+/m0/s1
InChIKeyDNDKTQUMQVCVPY-GMESSJAHSA-N
XLogP9.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.87
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The IUPAC name of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (CID 15954947) is [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate.
What is the SMILES notation for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The canonical SMILES for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate is CC(=O)OC1CCC(C)(C)C2CC[C@]3(C)C(C(=O)C=C4[C@@H]5CC(C)(C(=O)N6CCN(c7c(Cl)ccc(C)c7Cl)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C.
What is the InChIKey of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The InChIKey is DNDKTQUMQVCVPY-GMESSJAHSA-N. The full InChI is InChI=1S/C43H60Cl2N2O4/c1-26-10-11-30(44)35(34(26)45)46-20-22-47(23-21-46)37(50)40(6)17-16-39(5)18-19-41(7)28(29(39)25-40)24-31(49)36-42(41,8)15-12-32-38(3,4)14-13-33(43(32,36)9)51-27(2)48/h10-11,24,29,32-33,36H,12-23,25H2,1-9H3/t29-,32?,33?,36?,39+,40?,41+,42+,43+/m0/s1.
What are the key properties of [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
[(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate has a molecular weight of 739.87 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,6bS,8aS,12aR,14bS)-11-[4-(2,6-dichloro-3-methylphenyl)piperazine-1-carbonyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate is sourced from PubChem (CID 15954947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).