(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C51H42O6 — CID 11527840

IUPAC(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1ccc(OC)c([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](c3cc(OC)ccc3OC)c3ccccc3-4)[C@H](c3cc(OC)ccc3OC)c3ccccc3-2)c1
InChIInChI=1S/C51H42O6/c1-52-28-19-22-40(55-4)37(25-28)43-31-13-7-10-16-34(31)46-49(43)47-35-17-11-8-14-32(35)44(38-26-29(53-2)20-23-41(38)56-5)51(47)48-36-18-12-9-15-33(36)45(50(46)48)39-27-30(54-3)21-24-42(39)57-6/h7-27,43-45H,1-6H3/t43-,44-,45-/m0/s1
InChIKeyIOXGGSGGNOXUBU-OFEBPFRVSA-N
MW750.89 g/mol
LogP11.22
Rot. Bonds9

About (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 11527840) has the molecular formula C51H42O6 and a molecular weight of 750.89 g/mol. Its IUPAC name is (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID11527840
Molecular FormulaC51H42O6
Molecular Weight750.89 g/mol
Exact Mass750.30
IUPAC Name(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCOc1ccc(OC)c([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](c3cc(OC)ccc3OC)c3ccccc3-4)[C@H](c3cc(OC)ccc3OC)c3ccccc3-2)c1
InChIInChI=1S/C51H42O6/c1-52-28-19-22-40(55-4)37(25-28)43-31-13-7-10-16-34(31)46-49(43)47-35-17-11-8-14-32(35)44(38-26-29(53-2)20-23-41(38)56-5)51(47)48-36-18-12-9-15-33(36)45(50(46)48)39-27-30(54-3)21-24-42(39)57-6/h7-27,43-45H,1-6H3/t43-,44-,45-/m0/s1
InChIKeyIOXGGSGGNOXUBU-OFEBPFRVSA-N
XLogP11.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 11527840) is (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is COc1ccc(OC)c([C@@H]2c3ccccc3-c3c2c2c(c4c3[C@H](c3cc(OC)ccc3OC)c3ccccc3-4)[C@H](c3cc(OC)ccc3OC)c3ccccc3-2)c1.
What is the InChIKey of (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is IOXGGSGGNOXUBU-OFEBPFRVSA-N. The full InChI is InChI=1S/C51H42O6/c1-52-28-19-22-40(55-4)37(25-28)43-31-13-7-10-16-34(31)46-49(43)47-35-17-11-8-14-32(35)44(38-26-29(53-2)20-23-41(38)56-5)51(47)48-36-18-12-9-15-33(36)45(50(46)48)39-27-30(54-3)21-24-42(39)57-6/h7-27,43-45H,1-6H3/t43-,44-,45-/m0/s1.
What are the key properties of (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
(9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 750.89 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,18R,27R)-9,18,27-tris(2,5-dimethoxyphenyl)heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 11527840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).