(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

C30H20O4 — CID 102113461

IUPAC(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H]2C=C[C@H]1c1cc3ccc(C(=O)O)cc3cc12
InChIInChI=1S/C30H20O4/c31-29(32)16-6-5-15-12-24-22-10-9-21(25(24)14-18(15)11-16)27-19-3-1-2-4-20(19)28(22)26-13-17(30(33)34)7-8-23(26)27/h1-14,21-22,27-28H,(H,31,32)(H,33,34)/t21-,22+,27+,28-/m1/s1
InChIKeySBYHTVQXMITWQC-BYXJMBFLSA-N
MW444.49 g/mol
LogP6.26
Rot. Bonds2

About (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

(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 (PubChem CID 102113461) has the molecular formula C30H20O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102113461
Molecular FormulaC30H20O4
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name(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
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H]2C=C[C@H]1c1cc3ccc(C(=O)O)cc3cc12
InChIInChI=1S/C30H20O4/c31-29(32)16-6-5-15-12-24-22-10-9-21(25(24)14-18(15)11-16)27-19-3-1-2-4-20(19)28(22)26-13-17(30(33)34)7-8-23(26)27/h1-14,21-22,27-28H,(H,31,32)(H,33,34)/t21-,22+,27+,28-/m1/s1
InChIKeySBYHTVQXMITWQC-BYXJMBFLSA-N
XLogP6.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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CID 132821383
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H]2C=C[C@H]1c1cc3ccc(C(=O)O)cc3cc12.
What is the InChIKey of (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?
The InChIKey is SBYHTVQXMITWQC-BYXJMBFLSA-N. The full InChI is InChI=1S/C30H20O4/c31-29(32)16-6-5-15-12-24-22-10-9-21(25(24)14-18(15)11-16)27-19-3-1-2-4-20(19)28(22)26-13-17(30(33)34)7-8-23(26)27/h1-14,21-22,27-28H,(H,31,32)(H,33,34)/t21-,22+,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.49 g/mol, XLogP of 6.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102113461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).