heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol

C42H36O6 — CID 2724885

IUPACheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol
SMILESOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2
InChIKeyJLSWUKWFQCVKCL-UHFFFAOYSA-N
MW636.74 g/mol
LogP7.78
Rot. Bonds

About heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol

heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol (PubChem CID 2724885) has the molecular formula C42H36O6 and a molecular weight of 636.74 g/mol. Its IUPAC name is heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol.

Molecular Properties

Compound Nameheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol
PubChem CID2724885
Molecular FormulaC42H36O6
Molecular Weight636.74 g/mol
Exact Mass636.25
IUPAC Nameheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol
SMILESOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2
InChIInChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2
InChIKeyJLSWUKWFQCVKCL-UHFFFAOYSA-N
XLogP7.78
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 57.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol?
The IUPAC name of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol (CID 2724885) is heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol.
What is the SMILES notation for heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol?
The canonical SMILES for heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol is Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2.
What is the InChIKey of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol?
The InChIKey is JLSWUKWFQCVKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O6/c43-37-25-7-1-8-26(37)20-28-10-3-12-30(39(28)45)22-32-14-5-16-34(41(32)47)24-36-18-6-17-35(42(36)48)23-33-15-4-13-31(40(33)46)21-29-11-2-9-27(19-25)38(29)44/h1-18,43-48H,19-24H2.
What are the key properties of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol?
heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol has a molecular weight of 636.74 g/mol, XLogP of 7.78, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol is sourced from PubChem (CID 2724885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).