Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OInChI: InChI=1S/C51H84O22/c1-21(19-65-45-41(62)39(60)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-42(63)38(59)34(55)23(3)67-47)43(37(58)32(18-53)70-48)71-46-40(61)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1InChIKey: ANRCURCEMLFKEB-ONZSBQPCSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1
Scaffold Graph/Node level: C(CCC1CC2C(CC3C2CCC2C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1
Scaffold Graph level: C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCC(CC8CCCCC8)C7CC7CCCCC7)CC6CCC54)C3C2)CC1
Functional groups: CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@@](C)(C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Furostane steroids
Synonymous chemical names:indioside b
External chemical identifiers:CID:102445415
Chemical structure download
