heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid

C30H18O6 — CID 101463764

IUPACheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1c-2c2c(c3c1-c1ccc(C(=O)O)cc1C3)-c1ccc(C(=O)O)cc1C2
InChIInChI=1S/C30H18O6/c31-28(32)13-1-4-19-16(7-13)10-22-25(19)23-11-17-8-14(29(33)34)2-5-20(17)27(23)24-12-18-9-15(30(35)36)3-6-21(18)26(22)24/h1-9H,10-12H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyGAJLZJGYHQDCGG-UHFFFAOYSA-N
MW474.47 g/mol
LogP5.49
Rot. Bonds3

About heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid

heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid (PubChem CID 101463764) has the molecular formula C30H18O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid.

Molecular Properties

Compound Nameheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
PubChem CID101463764
Molecular FormulaC30H18O6
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Nameheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)Cc1c-2c2c(c3c1-c1ccc(C(=O)O)cc1C3)-c1ccc(C(=O)O)cc1C2
InChIInChI=1S/C30H18O6/c31-28(32)13-1-4-19-16(7-13)10-22-25(19)23-11-17-8-14(29(33)34)2-5-20(17)27(23)24-12-18-9-15(30(35)36)3-6-21(18)26(22)24/h1-9H,10-12H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyGAJLZJGYHQDCGG-UHFFFAOYSA-N
XLogP5.49
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid with MolForge

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Related Compounds

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5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
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ethene;naphthalene-2,6-dicarboxylic acid
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3-methyl-9H-indeno[2,1-c]pyridine-7-carboxylic acid
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1H-azepine;9H-fluorene-2-carboxylic acid
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5-oxo-8H-naphthalene-2-carboxylic acid
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3-oxo-2,4-dihydro-1H-isoquinoline-6-carboxylic acid
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bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964

Frequently Asked Questions

What is the IUPAC name of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid?
The IUPAC name of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid (CID 101463764) is heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid.
What is the SMILES notation for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid?
The canonical SMILES for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid is O=C(O)c1ccc2c(c1)Cc1c-2c2c(c3c1-c1ccc(C(=O)O)cc1C3)-c1ccc(C(=O)O)cc1C2.
What is the InChIKey of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid?
The InChIKey is GAJLZJGYHQDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O6/c31-28(32)13-1-4-19-16(7-13)10-22-25(19)23-11-17-8-14(29(33)34)2-5-20(17)27(23)24-12-18-9-15(30(35)36)3-6-21(18)26(22)24/h1-9H,10-12H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid?
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid has a molecular weight of 474.47 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene-6,15,24-tricarboxylic acid is sourced from PubChem (CID 101463764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).