Summary

Molecular formula: C45H66O14
SMILES: COC(=O)C[C@@H]([C@H]1OC[C@@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)[C@H](OC[C@@H]2[C@@]3([C@H]([C@@](COC1=O)(C)CCC3)CCC2=C)C)[C@@H](C(=O)OC)CC(=O)O)C(=O)OC
InChI: InChI=1S/C45H66O14/c1-26-12-14-33-43(4)17-11-18-44(33,5)30(26)22-56-36(28(20-34(46)47)38(49)54-8)40(51)58-24-42(3)16-10-19-45(6)31(27(2)13-15-32(42)45)23-57-37(41(52)59-25-43)29(39(50)55-9)21-35(48)53-7/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31+,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
InChIKey: ORVZDUZJPOXSDR-HIRLFLMOSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C3CCCC2C1COCC(=O)OCC1CCCC2C(COCC(=O)OC3)C(=C)CCC12

Scaffold Graph/Node level:
CC1CCC2C3CCCC2C1COCC(O)OCC1CCCC2C(COCC(O)OC3)C(C)CCC12

Scaffold Graph level:
CC1CCCC2C(C)CCC3C(CCCC23)CCC(C)CCCC2C(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:
porialbocin a

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External chemical identifiers:
CID_102218124; CHEMSPIDER_78445121

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Chemical structure download