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

C43H59F3N2O4 — CID 15954946

IUPAC[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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(c7ccccc7C(F)(F)F)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C
InChIInChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-37(2,3)33-13-16-41(7)35(42(33,34)8)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-40(29,41)6)36(51)48-23-21-47(22-24-48)31-12-10-9-11-28(31)43(44,45)46/h9-12,25,30,33-35H,13-24,26H2,1-8H3/t30-,33?,34?,35?,38+,39?,40+,41+,42+/m0/s1
InChIKeyUBAHJRPDEVILCO-GXDPXBFPSA-N
MW724.95 g/mol
LogP9.27
Rot. Bonds3

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

[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (PubChem CID 15954946) has the molecular formula C43H59F3N2O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is [(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate
PubChem CID15954946
Molecular FormulaC43H59F3N2O4
Molecular Weight724.95 g/mol
Exact Mass724.44
IUPAC Name[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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(c7ccccc7C(F)(F)F)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C
InChIInChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-37(2,3)33-13-16-41(7)35(42(33,34)8)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-40(29,41)6)36(51)48-23-21-47(22-24-48)31-12-10-9-11-28(31)43(44,45)46/h9-12,25,30,33-35H,13-24,26H2,1-8H3/t30-,33?,34?,35?,38+,39?,40+,41+,42+/m0/s1
InChIKeyUBAHJRPDEVILCO-GXDPXBFPSA-N
XLogP9.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate (CID 15954946) is [(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-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(c7ccccc7C(F)(F)F)CC6)CC[C@]5(C)CC[C@]43C)[C@@]12C.
What is the InChIKey of [(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
The InChIKey is UBAHJRPDEVILCO-GXDPXBFPSA-N. The full InChI is InChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-37(2,3)33-13-16-41(7)35(42(33,34)8)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-40(29,41)6)36(51)48-23-21-47(22-24-48)31-12-10-9-11-28(31)43(44,45)46/h9-12,25,30,33-35H,13-24,26H2,1-8H3/t30-,33?,34?,35?,38+,39?,40+,41+,42+/m0/s1.
What are the key properties of [(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate?
[(6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate has a molecular weight of 724.95 g/mol, XLogP of 9.27, 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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-1-yl] acetate is sourced from PubChem (CID 15954946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).