Summary

SMILES: OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15+,17-,18-,20-,21+,22-,23-,24-,25-,26-,28+,30-,32+,33-,34+/m1/s1
InChIKey: YSFALLIAQRJCQF-JTCMMNOTSA-N
DeepSMILES: OC[C@H]O[C@@H]OC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H][C@@H]O)[C@H]O)[C@@][C@H][C@@]6[C@@H]C%10)OC=O)[C@@H]6OC=O)/C=C/CC)C))\C)))))))))CO5))))C=O)OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC2C3CCC4C5C(=O)C(OC6CCCCO6)=CCC5CC(O1)C24CO3
Scaffold Graph/Node level: OC1CC2C3CCC4C5C(CCC(OC6CCCCO6)C5O)CC(O1)C24CO3
Scaffold Graph level: CC1CC2CC3CCC(CC4CCCCC4)C(C)C3C3CCC4CCC23C4C1
Functional groups: CO; CC=C(O[C@@H](C)OC)C(=O)C; COC(=O)C; C/C(C)=C/C(=O)OC; COC; COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Quassinoids

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Synonymous chemical names:
yadanzioside n

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External chemical identifiers:
CID:CID_101659164; ZINC:ZINC000085645719

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Chemical structure download