[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate

C38H38O4 — CID 163968348

IUPAC[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2C(C)c3ccccc3C3c4ccccc4[C@@H]3C2OC(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H38O4/c1-20-16-22(3)31(23(4)17-20)37(39)41-35-26(7)27-12-8-9-13-28(27)33-29-14-10-11-15-30(29)34(33)36(35)42-38(40)32-24(5)18-21(2)19-25(32)6/h8-19,26,33-36H,1-7H3/t26?,33?,34-,35?,36?/m0/s1
InChIKeySNUQCVONTACTCW-AKPOCHNHSA-N
MW558.72 g/mol
LogP8.33
Rot. Bonds4

About [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate

[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate (PubChem CID 163968348) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate
PubChem CID163968348
Molecular FormulaC38H38O4
Molecular Weight558.72 g/mol
Exact Mass558.28
IUPAC Name[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2C(C)c3ccccc3C3c4ccccc4[C@@H]3C2OC(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C38H38O4/c1-20-16-22(3)31(23(4)17-20)37(39)41-35-26(7)27-12-8-9-13-28(27)33-29-14-10-11-15-30(29)34(33)36(35)42-38(40)32-24(5)18-21(2)19-25(32)6/h8-19,26,33-36H,1-7H3/t26?,33?,34-,35?,36?/m0/s1
InChIKeySNUQCVONTACTCW-AKPOCHNHSA-N
XLogP8.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate (CID 163968348) is [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC2C(C)c3ccccc3C3c4ccccc4[C@@H]3C2OC(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate?
The InChIKey is SNUQCVONTACTCW-AKPOCHNHSA-N. The full InChI is InChI=1S/C38H38O4/c1-20-16-22(3)31(23(4)17-20)37(39)41-35-26(7)27-12-8-9-13-28(27)33-29-14-10-11-15-30(29)34(33)36(35)42-38(40)32-24(5)18-21(2)19-25(32)6/h8-19,26,33-36H,1-7H3/t26?,33?,34-,35?,36?/m0/s1.
What are the key properties of [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate?
[(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate has a molecular weight of 558.72 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R)-8-methyl-10-(2,4,6-trimethylbenzoyl)oxy-9-tetracyclo[9.6.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 163968348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).