[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate

C35H30O4 — CID 170936760

IUPAC[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
SMILESCCCCc1cccc2c1[C@@H]1C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C3c4ccccc4[C@@]231
InChIInChI=1S/C35H30O4/c1-2-3-13-22-18-12-21-27-28(22)30-32(39-34(37)24-16-8-5-9-17-24)31(38-33(36)23-14-6-4-7-15-23)29-25-19-10-11-20-26(25)35(27,29)30/h4-12,14-21,29-32H,2-3,13H2,1H3/t29?,30-,31?,32?,35-/m1/s1
InChIKeyWSFOZODMXGSPTC-GDFPFNTDSA-N
MW514.62 g/mol
LogP6.97
Rot. Bonds7

About [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate

[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate (PubChem CID 170936760) has the molecular formula C35H30O4 and a molecular weight of 514.62 g/mol. Its IUPAC name is [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate.

Molecular Properties

Compound Name[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
PubChem CID170936760
Molecular FormulaC35H30O4
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
SMILESCCCCc1cccc2c1[C@@H]1C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C3c4ccccc4[C@@]231
InChIInChI=1S/C35H30O4/c1-2-3-13-22-18-12-21-27-28(22)30-32(39-34(37)24-16-8-5-9-17-24)31(38-33(36)23-14-6-4-7-15-23)29-25-19-10-11-20-26(25)35(27,29)30/h4-12,14-21,29-32H,2-3,13H2,1H3/t29?,30-,31?,32?,35-/m1/s1
InChIKeyWSFOZODMXGSPTC-GDFPFNTDSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,11R)-10-benzoyloxy-13-fluoro-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaenyl] benzoate
CID 170936727
[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
[(1R,11S)-10-benzoyloxy-11-iodo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 170936773
(2-benzoyloxy-3-butyl-5-cyclopentylphenyl) benzoate
CID 67430092
[(1R)-10-benzoyloxy-11-methylphosphanyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195607
[(1R)-10-benzoyloxy-11-bromo-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate
CID 174195609
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
butyl benzoate;2-butylbenzoic acid
CID 159034222
(2-butyl-4-methylphenyl) benzoate
CID 70578345
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(2-benzoyloxy-3-butyl-6-ethyl-4-phenylphenyl) benzoate
CID 87394111

Frequently Asked Questions

What is the IUPAC name of [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The IUPAC name of [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate (CID 170936760) is [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate.
What is the SMILES notation for [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The canonical SMILES for [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate is CCCCc1cccc2c1[C@@H]1C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C3c4ccccc4[C@@]231.
What is the InChIKey of [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
The InChIKey is WSFOZODMXGSPTC-GDFPFNTDSA-N. The full InChI is InChI=1S/C35H30O4/c1-2-3-13-22-18-12-21-27-28(22)30-32(39-34(37)24-16-8-5-9-17-24)31(38-33(36)23-14-6-4-7-15-23)29-25-19-10-11-20-26(25)35(27,29)30/h4-12,14-21,29-32H,2-3,13H2,1H3/t29?,30-,31?,32?,35-/m1/s1.
What are the key properties of [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate?
[(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate has a molecular weight of 514.62 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11S)-10-benzoyloxy-13-butyl-9-pentacyclo[9.6.0.01,8.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaenyl] benzoate is sourced from PubChem (CID 170936760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).