(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone

C65H63NO3 — CID 161119054

IUPAC(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1.O=C(O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1
InChIInChI=1S/C36H35NO.C29H28O2/c1-26-29(15-9-21-37-26)24-35(38)32-17-18-34-31(22-32)14-8-16-33-23-30(28-12-6-3-7-13-28)19-20-36(33,34)25-27-10-4-2-5-11-27;30-28(31)25-14-15-27-24(18-25)12-7-13-26-19-23(22-10-5-2-6-11-22)16-17-29(26,27)20-21-8-3-1-4-9-21/h2-7,9-13,15,17-19,21-22,33H,8,14,16,20,23-25H2,1H3;1-6,8-11,14-16,18,26H,7,12-13,17,19-20H2,(H,30,31)/t33-,36-;26-,29-/m00/s1
InChIKeyUKRZOPVBTRCPGN-OSEZMUPWSA-N
MW906.22 g/mol
LogP14.82
Rot. Bonds10

About (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone

(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 161119054) has the molecular formula C65H63NO3 and a molecular weight of 906.22 g/mol. Its IUPAC name is (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID161119054
Molecular FormulaC65H63NO3
Molecular Weight906.22 g/mol
Exact Mass905.48
IUPAC Name(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCc1ncccc1CC(=O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1.O=C(O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1
InChIInChI=1S/C36H35NO.C29H28O2/c1-26-29(15-9-21-37-26)24-35(38)32-17-18-34-31(22-32)14-8-16-33-23-30(28-12-6-3-7-13-28)19-20-36(33,34)25-27-10-4-2-5-11-27;30-28(31)25-14-15-27-24(18-25)12-7-13-26-19-23(22-10-5-2-6-11-22)16-17-29(26,27)20-21-8-3-1-4-9-21/h2-7,9-13,15,17-19,21-22,33H,8,14,16,20,23-25H2,1H3;1-6,8-11,14-16,18,26H,7,12-13,17,19-20H2,(H,30,31)/t33-,36-;26-,29-/m00/s1
InChIKeyUKRZOPVBTRCPGN-OSEZMUPWSA-N
XLogP14.82
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.22
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone (CID 161119054) is (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone is Cc1ncccc1CC(=O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1.O=C(O)c1ccc2c(c1)CCC[C@H]1CC(c3ccccc3)=CC[C@@]21Cc1ccccc1.
What is the InChIKey of (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is UKRZOPVBTRCPGN-OSEZMUPWSA-N. The full InChI is InChI=1S/C36H35NO.C29H28O2/c1-26-29(15-9-21-37-26)24-35(38)32-17-18-34-31(22-32)14-8-16-33-23-30(28-12-6-3-7-13-28)19-20-36(33,34)25-27-10-4-2-5-11-27;30-28(31)25-14-15-27-24(18-25)12-7-13-26-19-23(22-10-5-2-6-11-22)16-17-29(26,27)20-21-8-3-1-4-9-21/h2-7,9-13,15,17-19,21-22,33H,8,14,16,20,23-25H2,1H3;1-6,8-11,14-16,18,26H,7,12-13,17,19-20H2,(H,30,31)/t33-,36-;26-,29-/m00/s1.
What are the key properties of (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone?
(1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 906.22 g/mol, XLogP of 14.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-1-benzyl-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraene-5-carboxylic acid;1-[(1S,11S)-1-benzyl-13-phenyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,13-tetraenyl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 161119054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).