heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid

C43H36O2 — CID 22256293

IUPACheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid
SMILESO=C(O)C1c2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc1c2
InChIInChI=1S/C43H36O2/c44-43(45)42-40-17-5-15-38(28-40)26-36-13-3-11-34(24-36)22-32-9-1-7-30(20-32)19-31-8-2-10-33(21-31)23-35-12-4-14-37(25-35)27-39-16-6-18-41(42)29-39/h1-18,20-21,24-25,28-29,42H,19,22-23,26-27H2,(H,44,45)
InChIKeyFVJACLUNOUFODN-UHFFFAOYSA-N
MW584.76 g/mol
LogP9.17
Rot. Bonds1

About heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid

heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid (PubChem CID 22256293) has the molecular formula C43H36O2 and a molecular weight of 584.76 g/mol. Its IUPAC name is heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid.

Molecular Properties

Compound Nameheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid
PubChem CID22256293
Molecular FormulaC43H36O2
Molecular Weight584.76 g/mol
Exact Mass584.27
IUPAC Nameheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid
SMILESO=C(O)C1c2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc1c2
InChIInChI=1S/C43H36O2/c44-43(45)42-40-17-5-15-38(28-40)26-36-13-3-11-34(24-36)22-32-9-1-7-30(20-32)19-31-8-2-10-33(21-31)23-35-12-4-14-37(25-35)27-39-16-6-18-41(42)29-39/h1-18,20-21,24-25,28-29,42H,19,22-23,26-27H2,(H,44,45)
InChIKeyFVJACLUNOUFODN-UHFFFAOYSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid with MolForge

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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(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid?
The IUPAC name of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid (CID 22256293) is heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid.
What is the SMILES notation for heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid?
The canonical SMILES for heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid is O=C(O)C1c2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc(c2)Cc2cccc1c2.
What is the InChIKey of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid?
The InChIKey is FVJACLUNOUFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O2/c44-43(45)42-40-17-5-15-38(28-40)26-36-13-3-11-34(24-36)22-32-9-1-7-30(20-32)19-31-8-2-10-33(21-31)23-35-12-4-14-37(25-35)27-39-16-6-18-41(42)29-39/h1-18,20-21,24-25,28-29,42H,19,22-23,26-27H2,(H,44,45).
What are the key properties of heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid?
heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid has a molecular weight of 584.76 g/mol, XLogP of 9.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 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(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-2-carboxylic acid is sourced from PubChem (CID 22256293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).