Summary

SMILES: OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
InChI: InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44-,45+,46+,47+/m0/s1
InChIKey: IBZLICPLPYSFNZ-IVWMTKFPSA-N
DeepSMILES: OC[C@@]C)[C@H]CC[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC[C@H]6O)))C)C))))C)))))))))C)))))C))))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O))O
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Functional groups: CC(=O)O; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC

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Chemical classification

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

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Synonymous chemical names:
soyasaponin ii

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External chemical identifiers:
CID:443614; ChEBI:29679; ZINC:ZINC000253389338; SureChEMBL:SCHEMBL14693925; MolPort-044-754-177

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Chemical structure download