Summary
SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OInChI: InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45?/m0/s1InChIKey: VGWBUQPQZOSEEG-NNHMZJIGSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC=O)[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)CCCCO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC2C3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12
Scaffold Graph/Node level: OC1CC2C3CCC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12
Scaffold Graph level: CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4CC4CCCCC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12
Functional groups: CC(C)=O; CO; COC(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: Spirostane steroids
Synonymous chemical names:agavoside c'
External chemical identifiers:CID:3043894
Chemical structure download
