Summary

Molecular formula: C44H64O14
SMILES: COC(=O)[C@@H]1OC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)[C@@H](CC(=O)O)[C@@H](OC[C@@H]2[C@@]3([C@H]([C@@](COC(=O)[C@H]1CC(=O)O)(C)CCC3)CCC2=C)C)C(=O)OC
InChI: InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-,35+,36+,41-,42-,43+,44+/m0/s1
InChIKey: OXFMLGZWGZNFCM-UOXLEDAOSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCCC2C1COCCC(=O)OCC1CCCC2C(COCCC(=O)OC3)C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2C3CCCC2C1COCCC(O)OCC1CCCC2C(COCCC(O)OC3)C(C)CCC12

Scaffold Graph level:
CC1CCCCC2C(C)CCC3C(CCCC23)CCC(C)CCCCC2C(C)CCC3C(CCCC23)CC1

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Chemical classification

Kingdom: Organic compounds
Super class: Organic acids and derivatives
Class: Carboxylic acids and derivatives
Sub class: Hexacarboxylic acids and derivatives

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Synonymous chemical names:
cryptoporic acid d

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External chemical identifiers:
CID_147475; CAS_119979-95-2; NPATLAS_NPA008259; CHEMSPIDER_130045; ZINC_ZINC000255257115

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Chemical structure download