Summary

Molecular formula: C50H76O9
SMILES: CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H]1C[C@@]2([C@](C1C(C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@@H](C(=O)C2(C)C)O)C)C
InChI: InChI=1S/C50H76O9/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-42(55)58-38-32-47(7)39-28-27-35-36(31-37(52)44(56)46(35,5)6)49(39,9)41(54)33-48(47,8)43(38)50(10,57)40(53)29-30-45(3,4)59-34(2)51/h15-16,18-19,27,29-30,36-39,43,52,57H,11-14,17,20-26,28,31-33H2,1-10H3/b16-15-,19-18-,30-29+/t36-,37+,38-,39+,43?,47+,48-,49+,50?/m1/s1
InChIKey: OSJDDAGOQYPSIQ-MZNKEGJMSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Steroids and steroid derivatives
Sub class: Cucurbitacins

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Synonymous chemical names:
cucurbitacin b linoleyl ester

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External chemical identifiers:
CID_139585328; NPATLAS_NPA007984; CHEMSPIDER_78437197

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Chemical structure download