Summary

Molecular formula: C45H68O15
SMILES: COC(=O)[C@@H]([C@@H](C(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@H]([C@@H](C(=O)OC)CC(=O)O)C(=O)OC)C)CC(=O)O)OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO
InChI: InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
InChIKey: PCFMECNNYYMDRS-VTRNTCPLSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(COC(=O)CCOCC3C(=C)CCC4CCCCC43)CCCC2C1

Scaffold Graph/Node level:
CC1CCC2C(COC(O)CCOCC3C(C)CCC4CCCCC43)CCCC2C1

Scaffold Graph level:
CC(CCCCC1C(C)CCC2CCCCC21)CCC1CCCC2CC(C)CCC12

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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 e

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External chemical identifiers:
CID_147476; CAS_120001-10-7; NPATLAS_NPA003976; CHEMSPIDER_130046; ZINC_ZINC000085597054

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Chemical structure download