heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid

C31H20O6 — CID 132821383

IUPACheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1c3ccc(C(=O)O)cc3C2C2c3ccccc3C1c1ccc(C(=O)O)cc12
InChIInChI=1S/C31H20O6/c32-29(33)14-5-8-19-22(11-14)26-18-4-2-1-3-17(18)25(19)27-20-9-6-16(31(36)37)13-24(20)28(26)21-10-7-15(30(34)35)12-23(21)27/h1-13,25-28H,(H,32,33)(H,34,35)(H,36,37)
InChIKeyKVUUSEMWKRUSHN-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.65
Rot. Bonds3

About heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid

heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid (PubChem CID 132821383) has the molecular formula C31H20O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid.

Molecular Properties

Compound Nameheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
PubChem CID132821383
Molecular FormulaC31H20O6
Molecular Weight488.50 g/mol
Exact Mass488.13
IUPAC Nameheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
SMILESO=C(O)c1ccc2c(c1)C1c3ccc(C(=O)O)cc3C2C2c3ccccc3C1c1ccc(C(=O)O)cc12
InChIInChI=1S/C31H20O6/c32-29(33)14-5-8-19-22(11-14)26-18-4-2-1-3-17(18)25(19)27-20-9-6-16(31(36)37)13-24(20)28(26)21-10-7-15(30(34)35)12-23(21)27/h1-13,25-28H,(H,32,33)(H,34,35)(H,36,37)
InChIKeyKVUUSEMWKRUSHN-UHFFFAOYSA-N
XLogP5.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid with MolForge

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Related Compounds

(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 102582744
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
(1R,2S,13R,14S)-heptacyclo[12.6.6.22,13.03,12.05,10.015,20.021,26]octacosa-3(12),4,6,8,10,15(20),16,18,21,23,25,27-dodecaene-7,17-dicarboxylic acid
CID 102113461
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
CID 175726263
CID 175726263
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
CID 124564050
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid?
The IUPAC name of heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid (CID 132821383) is heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid.
What is the SMILES notation for heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid?
The canonical SMILES for heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid is O=C(O)c1ccc2c(c1)C1c3ccc(C(=O)O)cc3C2C2c3ccccc3C1c1ccc(C(=O)O)cc12.
What is the InChIKey of heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid?
The InChIKey is KVUUSEMWKRUSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O6/c32-29(33)14-5-8-19-22(11-14)26-18-4-2-1-3-17(18)25(19)27-20-9-6-16(31(36)37)13-24(20)28(26)21-10-7-15(30(34)35)12-23(21)27/h1-13,25-28H,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid?
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 5.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid is sourced from PubChem (CID 132821383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).