[(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

C31H21FO4 — CID 170936727

IUPAC[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3c(F)cccc3[C@@]23c2ccccc2C13)c1ccccc1
InChIInChI=1S/C31H21FO4/c32-23-17-9-16-22-24(23)26-28(36-30(34)19-12-5-2-6-13-19)27(35-29(33)18-10-3-1-4-11-18)25-20-14-7-8-15-21(20)31(22,25)26/h1-17,25-28H/t25?,26-,27?,28?,31-/m1/s1
InChIKeyJMYHZJDSRBJQOC-RIFOMQIFSA-N
MW476.50 g/mol
LogP5.77
Rot. Bonds4

About [(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

[(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 (PubChem CID 170936727) has the molecular formula C31H21FO4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170936727
Molecular FormulaC31H21FO4
Molecular Weight476.50 g/mol
Exact Mass476.14
IUPAC Name[(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
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3c(F)cccc3[C@@]23c2ccccc2C13)c1ccccc1
InChIInChI=1S/C31H21FO4/c32-23-17-9-16-22-24(23)26-28(36-30(34)19-12-5-2-6-13-19)27(35-29(33)18-10-3-1-4-11-18)25-20-14-7-8-15-21(20)31(22,25)26/h1-17,25-28H/t25?,26-,27?,28?,31-/m1/s1
InChIKeyJMYHZJDSRBJQOC-RIFOMQIFSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
[(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
[(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
[(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
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852
[(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
(16-benzoyloxy-8-chloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl) benzoate
CID 170674204
[(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,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(OC1C(OC(=O)c2ccccc2)[C@H]2c3c(F)cccc3[C@@]23c2ccccc2C13)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is JMYHZJDSRBJQOC-RIFOMQIFSA-N. The full InChI is InChI=1S/C31H21FO4/c32-23-17-9-16-22-24(23)26-28(36-30(34)19-12-5-2-6-13-19)27(35-29(33)18-10-3-1-4-11-18)25-20-14-7-8-15-21(20)31(22,25)26/h1-17,25-28H/t25?,26-,27?,28?,31-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 476.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170936727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).