(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

C62H58F6N2O6 — CID 157158887

IUPAC(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C=C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H30F3NO3.C31H28F3NO3/c2*1-20-22(8-5-15-35-20)17-28(37)23-9-11-26-25(16-23)27(36)12-10-24-19-30(38,31(32,33)34)14-13-29(24,26)18-21-6-3-2-4-7-21/h2-9,11,15-16,24,38H,10,12-14,17-19H2,1H3;2-12,15-16,24,38H,13-14,17-19H2,1H3/t2*24-,29+,30-/m11/s1
InChIKeyAMDFXINIPCXYBF-GVVACIMESA-N
MW1041.14 g/mol
LogP12.51
Rot. Bonds10

About (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (PubChem CID 157158887) has the molecular formula C62H58F6N2O6 and a molecular weight of 1041.14 g/mol. Its IUPAC name is (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
PubChem CID157158887
Molecular FormulaC62H58F6N2O6
Molecular Weight1041.14 g/mol
Exact Mass1040.42
IUPAC Name(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C=C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1
InChIInChI=1S/C31H30F3NO3.C31H28F3NO3/c2*1-20-22(8-5-15-35-20)17-28(37)23-9-11-26-25(16-23)27(36)12-10-24-19-30(38,31(32,33)34)14-13-29(24,26)18-21-6-3-2-4-7-21/h2-9,11,15-16,24,38H,10,12-14,17-19H2,1H3;2-12,15-16,24,38H,13-14,17-19H2,1H3/t2*24-,29+,30-/m11/s1
InChIKeyAMDFXINIPCXYBF-GVVACIMESA-N
XLogP12.51
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.14
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (CID 157158887) is (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)C=C[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.Cc1ncccc1CC(=O)c1ccc2c(c1)C(=O)CC[C@@H]1C[C@@](O)(C(F)(F)F)CC[C@@]21Cc1ccccc1.
What is the InChIKey of (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The InChIKey is AMDFXINIPCXYBF-GVVACIMESA-N. The full InChI is InChI=1S/C31H30F3NO3.C31H28F3NO3/c2*1-20-22(8-5-15-35-20)17-28(37)23-9-11-26-25(16-23)27(36)12-10-24-19-30(38,31(32,33)34)14-13-29(24,26)18-21-6-3-2-4-7-21/h2-9,11,15-16,24,38H,10,12-14,17-19H2,1H3;2-12,15-16,24,38H,13-14,17-19H2,1H3/t2*24-,29+,30-/m11/s1.
What are the key properties of (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
(1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one has a molecular weight of 1041.14 g/mol, XLogP of 12.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraen-8-one;(1S,11R,13R)-1-benzyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-(trifluoromethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 157158887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).