[(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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

C44H64ClN3O4 — CID 18655737

IUPAC[(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C44H64ClN3O4/c1-29(49)52-36-14-15-42(6)35(39(36,2)3)13-16-44(8)37(42)34(50)27-30-31-28-41(5,18-17-40(31,4)19-20-43(30,44)7)38(51)46-21-22-47-23-25-48(26-24-47)33-12-10-9-11-32(33)45/h9-12,27,31,35-37H,13-26,28H2,1-8H3,(H,46,51)/t31-,35?,36-,37+,40+,41?,42-,43+,44+/m0/s1
InChIKeyJBGXPFZXLRWAIF-UPDZMSDBSA-N
MW734.47 g/mol
LogP8.49
Rot. Bonds6

About [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 18655737) has the molecular formula C44H64ClN3O4 and a molecular weight of 734.47 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 CID18655737
Molecular FormulaC44H64ClN3O4
Molecular Weight734.47 g/mol
Exact Mass733.46
IUPAC Name[(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C44H64ClN3O4/c1-29(49)52-36-14-15-42(6)35(39(36,2)3)13-16-44(8)37(42)34(50)27-30-31-28-41(5,18-17-40(31,4)19-20-43(30,44)7)38(51)46-21-22-47-23-25-48(26-24-47)33-12-10-9-11-32(33)45/h9-12,27,31,35-37H,13-26,28H2,1-8H3,(H,46,51)/t31-,35?,36-,37+,40+,41?,42-,43+,44+/m0/s1
InChIKeyJBGXPFZXLRWAIF-UPDZMSDBSA-N
XLogP8.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.47
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 18655737) is [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4CC(C)(C(=O)NCCN5CCN(c6ccccc6Cl)CC5)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 JBGXPFZXLRWAIF-UPDZMSDBSA-N. The full InChI is InChI=1S/C44H64ClN3O4/c1-29(49)52-36-14-15-42(6)35(39(36,2)3)13-16-44(8)37(42)34(50)27-30-31-28-41(5,18-17-40(31,4)19-20-43(30,44)7)38(51)46-21-22-47-23-25-48(26-24-47)33-12-10-9-11-32(33)45/h9-12,27,31,35-37H,13-26,28H2,1-8H3,(H,46,51)/t31-,35?,36-,37+,40+,41?,42-,43+,44+/m0/s1.
What are the key properties of [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 734.47 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aS,12aR,14aR,14bS)-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylcarbamoyl]-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 18655737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).