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

C43H59F3N2O4 — CID 67829000

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-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(c7ccccc7C(F)(F)F)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-40(6)33(37(34,2)3)13-16-42(8)35(40)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-41(29,42)7)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
InChIKeyAUDBPSOYHKWZPD-MBTURTLNSA-N
MW724.95 g/mol
LogP9.27
Rot. Bonds3

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

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate (PubChem CID 67829000) has the molecular formula C43H59F3N2O4 and a molecular weight of 724.95 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate
PubChem CID67829000
Molecular FormulaC43H59F3N2O4
Molecular Weight724.95 g/mol
Exact Mass724.44
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-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(c7ccccc7C(F)(F)F)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-40(6)33(37(34,2)3)13-16-42(8)35(40)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-41(29,42)7)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
InChIKeyAUDBPSOYHKWZPD-MBTURTLNSA-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 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate (CID 67829000) is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-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(c7ccccc7C(F)(F)F)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)-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-3-yl] acetate?
The InChIKey is AUDBPSOYHKWZPD-MBTURTLNSA-N. The full InChI is InChI=1S/C43H59F3N2O4/c1-27(49)52-34-14-15-40(6)33(37(34,2)3)13-16-42(8)35(40)32(50)25-29-30-26-39(5,18-17-38(30,4)19-20-41(29,42)7)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 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-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 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,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-3-yl] acetate is sourced from PubChem (CID 67829000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).