Summary

SMILES: O[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C
InChI: InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+/t18-,19-,20-,21+,23+,27+,28-,29+,30+/m1/s1
InChIKey: IJFYQSUPMMVTOA-KUEPKPSOSA-N
DeepSMILES: O[C@@H]C[C@@H]C=CC[C@@H][C@@]6C)C=O)C[C@][C@@]6C)C[C@H][C@@H]5[C@]C/C=C/CO)C)C)))))O)C)))O))))C))))))))CC6=O))C)C
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
Functional groups: C/C=C/C; CC(C)=O; CC=C(C)C; CO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Cucurbitacins
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cucurbitane triterpenoids

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Synonymous chemical names:
22-deoxocucurbitacin d, 22-deoxocucurbitacin-d, 22-doxocucurbitacin d, cucurbitacin d,22-deoxo

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External chemical identifiers:
CID:101280199; ZINC:ZINC000255219615

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Chemical structure download