2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid

C32H24O4 — CID 10576392

IUPAC2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
SMILESO=C(O)CC12c3ccccc3C(c3ccccc31)C1c3ccccc3C2(CC(=O)O)c2ccccc21
InChIInChI=1S/C32H24O4/c33-27(34)17-31-23-13-5-1-9-19(23)29(20-10-2-6-14-24(20)31)30-21-11-3-7-15-25(21)32(31,18-28(35)36)26-16-8-4-12-22(26)30/h1-16,29-30H,17-18H2,(H,33,34)(H,35,36)
InChIKeyQOTIOELTWICVQF-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.81
Rot. Bonds4

About 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid

2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid (PubChem CID 10576392) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
PubChem CID10576392
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid
SMILESO=C(O)CC12c3ccccc3C(c3ccccc31)C1c3ccccc3C2(CC(=O)O)c2ccccc21
InChIInChI=1S/C32H24O4/c33-27(34)17-31-23-13-5-1-9-19(23)29(20-10-2-6-14-24(20)31)30-21-11-3-7-15-25(21)32(31,18-28(35)36)26-16-8-4-12-22(26)30/h1-16,29-30H,17-18H2,(H,33,34)(H,35,36)
InChIKeyQOTIOELTWICVQF-UHFFFAOYSA-N
XLogP5.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid 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 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid (CID 10576392) is 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid is O=C(O)CC12c3ccccc3C(c3ccccc31)C1c3ccccc3C2(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid?
The InChIKey is QOTIOELTWICVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O4/c33-27(34)17-31-23-13-5-1-9-19(23)29(20-10-2-6-14-24(20)31)30-21-11-3-7-15-25(21)32(31,18-28(35)36)26-16-8-4-12-22(26)30/h1-16,29-30H,17-18H2,(H,33,34)(H,35,36).
What are the key properties of 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid?
2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-1-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaenyl]acetic acid is sourced from PubChem (CID 10576392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).