(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene

C34H33BrO3 — CID 90362298

IUPAC(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
SMILESCOc1ccc([C@@H]2C3c4cc(C)cc(C)c4[C@H](c4ccc(C)cc4)[C@@H]2c2c(Br)c(OC)cc(OC)c23)cc1
InChIInChI=1S/C34H33BrO3/c1-18-7-9-21(10-8-18)28-27-20(3)15-19(2)16-24(27)30-29(22-11-13-23(36-4)14-12-22)32(28)33-31(30)25(37-5)17-26(38-6)34(33)35/h7-17,28-30,32H,1-6H3/t28-,29+,30?,32-/m0/s1
InChIKeyXZIXFAGGPVAZNZ-ZYGPHOPVSA-N
MW569.54 g/mol
LogP8.56
Rot. Bonds5

About (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene

(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene (PubChem CID 90362298) has the molecular formula C34H33BrO3 and a molecular weight of 569.54 g/mol. Its IUPAC name is (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene.

Molecular Properties

Compound Name(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
PubChem CID90362298
Molecular FormulaC34H33BrO3
Molecular Weight569.54 g/mol
Exact Mass568.16
IUPAC Name(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
SMILESCOc1ccc([C@@H]2C3c4cc(C)cc(C)c4[C@H](c4ccc(C)cc4)[C@@H]2c2c(Br)c(OC)cc(OC)c23)cc1
InChIInChI=1S/C34H33BrO3/c1-18-7-9-21(10-8-18)28-27-20(3)15-19(2)16-24(27)30-29(22-11-13-23(36-4)14-12-22)32(28)33-31(30)25(37-5)17-26(38-6)34(33)35/h7-17,28-30,32H,1-6H3/t28-,29+,30?,32-/m0/s1
InChIKeyXZIXFAGGPVAZNZ-ZYGPHOPVSA-N
XLogP8.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The IUPAC name of (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene (CID 90362298) is (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene.
What is the SMILES notation for (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The canonical SMILES for (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene is COc1ccc([C@@H]2C3c4cc(C)cc(C)c4[C@H](c4ccc(C)cc4)[C@@H]2c2c(Br)c(OC)cc(OC)c23)cc1.
What is the InChIKey of (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
The InChIKey is XZIXFAGGPVAZNZ-ZYGPHOPVSA-N. The full InChI is InChI=1S/C34H33BrO3/c1-18-7-9-21(10-8-18)28-27-20(3)15-19(2)16-24(27)30-29(22-11-13-23(36-4)14-12-22)32(28)33-31(30)25(37-5)17-26(38-6)34(33)35/h7-17,28-30,32H,1-6H3/t28-,29+,30?,32-/m0/s1.
What are the key properties of (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene?
(8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene has a molecular weight of 569.54 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,16S)-11-bromo-12,14-dimethoxy-16-(4-methoxyphenyl)-4,6-dimethyl-8-(4-methylphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene is sourced from PubChem (CID 90362298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).