[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate

C42H58Cl2N2O4 — CID 67829933

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7c(Cl)cccc7Cl)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C42H58Cl2N2O4/c1-26(47)50-33-13-14-40(6)32(37(33,2)3)12-15-42(8)35(40)31(48)24-27-28-25-39(5,17-16-38(28,4)18-19-41(27,42)7)36(49)46-22-20-45(21-23-46)34-29(43)10-9-11-30(34)44/h9-11,24,28,32-33,35H,12-23,25H2,1-8H3/t28-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1
InChIKeyHOGWIPUQMKIZJA-WGXAJDEYSA-N
MW725.84 g/mol
LogP9.55
Rot. Bonds3

About [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate (PubChem CID 67829933) has the molecular formula C42H58Cl2N2O4 and a molecular weight of 725.84 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate
PubChem CID67829933
Molecular FormulaC42H58Cl2N2O4
Molecular Weight725.84 g/mol
Exact Mass724.38
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7c(Cl)cccc7Cl)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C42H58Cl2N2O4/c1-26(47)50-33-13-14-40(6)32(37(33,2)3)12-15-42(8)35(40)31(48)24-27-28-25-39(5,17-16-38(28,4)18-19-41(27,42)7)36(49)46-22-20-45(21-23-46)34-29(43)10-9-11-30(34)44/h9-11,24,28,32-33,35H,12-23,25H2,1-8H3/t28-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1
InChIKeyHOGWIPUQMKIZJA-WGXAJDEYSA-N
XLogP9.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.84
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate 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 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate (CID 67829933) is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7c(Cl)cccc7Cl)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate?
The InChIKey is HOGWIPUQMKIZJA-WGXAJDEYSA-N. The full InChI is InChI=1S/C42H58Cl2N2O4/c1-26(47)50-33-13-14-40(6)32(37(33,2)3)12-15-42(8)35(40)31(48)24-27-28-25-39(5,17-16-38(28,4)18-19-41(27,42)7)36(49)46-22-20-45(21-23-46)34-29(43)10-9-11-30(34)44/h9-11,24,28,32-33,35H,12-23,25H2,1-8H3/t28-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate has a molecular weight of 725.84 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-(2,6-dichlorophenyl)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-3-yl] acetate is sourced from PubChem (CID 67829933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).