Summary

SMILES: CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3C1(C)C1=C4OC(=O)/C(=CC(O)O)/[C@@H]([C@@]1(CC3)C)C4)(C)C=CC(=O)C2(C)C
InChI: InChI=1S/C28H36O8/c1-13(29)35-23-20(33)22-25(2,3)18(30)8-10-27(22,5)17-7-9-26(4)15-12-16(21(26)28(17,23)6)36-24(34)14(15)11-19(31)32/h8,10-11,15,17,19-20,22-23,31-33H,7,9,12H2,1-6H3/b14-11-/t15-,17+,20+,22-,23+,26-,27+,28?/m0/s1
InChIKey: DXWTUXKPOPZWFZ-ROVBDAAOSA-N
DeepSMILES: CC=O)O[C@@H][C@H]O)[C@@H][C@][C@@H]C6C)C=COC=O)/C=CCO)O)))/[C@@H][C@@]7CC%11))C))C6)))))))))C)C=CC=O)C6C)C
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2=C3C(CCC4C3CCC3CC(=O)C=CC34)C1C2
Scaffold Graph/Node level: CC1C(O)OC2CC1C1CCC3C4CCC(O)CC4CCC3C21
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C4CC(CC(C)C4C)C23)C1
Functional groups: CC(=O)C=CC; CC(=O)OC; CC1=C2C[C@H](C1)/C(=C/C(O)O)C(=O)O2; 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: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Apotirucallane triterpenoids

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Synonymous chemical names:
nimocinolide

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External chemical identifiers:
CID:6442906

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Chemical structure download