Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C48H82O20/c1-22(19-62-41-37(59)34(56)31(53)25(16-49)64-41)24-8-13-48(21-63-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,20-52)28(44)9-12-47(29,46)5)67-43-39(36(58)33(55)27(18-51)66-43)68-42-38(60)35(57)32(54)26(17-50)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1
InChIKey: GBXXXUUAOFPGRP-MDQYKXRHSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6O))CC[C@H]OC6))[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1
Scaffold Graph/Node level: C1CCC(OCCC2CCC3(CCC4C(CCC5C6CCC(OC7OCCCC7OC7CCCCO7)CC6CCC45)C3)CO2)OC1
Scaffold Graph level: C1CCC(CCCC2CCC3(CC2)CCC2C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC24)C3)CC1
Functional groups: CO; COC; 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: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids

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Synonymous chemical names:
hosenkoside b

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External chemical identifiers:
CID:102004581; ZINC:ZINC000390835428; MolPort-039-338-324

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Chemical structure download