(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

C40H57ClN2O3 — CID 18655733

IUPAC(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H57ClN2O3/c1-35(2)14-13-32(45)40(7)31(35)12-15-39(6)33(40)30(44)24-26-27-25-37(4,17-16-36(27,3)18-19-38(26,39)5)34(46)43-22-20-42(21-23-43)29-11-9-8-10-28(29)41/h8-11,24,27,31-33,45H,12-23,25H2,1-7H3/t27-,31?,32?,33?,36+,37?,38+,39+,40+/m0/s1
InChIKeyVFJZPGMWNMMPGE-JOOWOCRPSA-N
MW649.36 g/mol
LogP8.33
Rot. Bonds2

About (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one

(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (PubChem CID 18655733) has the molecular formula C40H57ClN2O3 and a molecular weight of 649.36 g/mol. Its IUPAC name is (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.

Molecular Properties

Compound Name(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
PubChem CID18655733
Molecular FormulaC40H57ClN2O3
Molecular Weight649.36 g/mol
Exact Mass648.41
IUPAC Name(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one
SMILESCC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C40H57ClN2O3/c1-35(2)14-13-32(45)40(7)31(35)12-15-39(6)33(40)30(44)24-26-27-25-37(4,17-16-36(27,3)18-19-38(26,39)5)34(46)43-22-20-42(21-23-43)29-11-9-8-10-28(29)41/h8-11,24,27,31-33,45H,12-23,25H2,1-7H3/t27-,31?,32?,33?,36+,37?,38+,39+,40+/m0/s1
InChIKeyVFJZPGMWNMMPGE-JOOWOCRPSA-N
XLogP8.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.36
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The IUPAC name of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one (CID 18655733) is (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one.
What is the SMILES notation for (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The canonical SMILES for (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is CC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C(O)CCC(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
The InChIKey is VFJZPGMWNMMPGE-JOOWOCRPSA-N. The full InChI is InChI=1S/C40H57ClN2O3/c1-35(2)14-13-32(45)40(7)31(35)12-15-39(6)33(40)30(44)24-26-27-25-37(4,17-16-36(27,3)18-19-38(26,39)5)34(46)43-22-20-42(21-23-43)29-11-9-8-10-28(29)41/h8-11,24,27,31-33,45H,12-23,25H2,1-7H3/t27-,31?,32?,33?,36+,37?,38+,39+,40+/m0/s1.
What are the key properties of (4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one?
(4aS,6aS,6bR,12aS,14bR)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one has a molecular weight of 649.36 g/mol, XLogP of 8.33, 2 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)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one is sourced from PubChem (CID 18655733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).