Summary

SMILES: OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)C3C(O2)CC2[C@]3(C)C(=O)CC3C2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h18,20-24,26-27,29-31,33-47,50,52-53,55-63H,5-17H2,1-4H3/t18-,20+,21?,22?,23?,24-,26-,27+,29?,30-,31-,33?,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
InChIKey: OUXMFGJJYLHMKI-SBPFCYASSA-N
DeepSMILES: OC[C@H]O[C@@H]OC[C@@H]CCC=CC)CCO5)CC[C@]5C)C=O)CCC6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O[C@@H]O[C@H]CO[C@H]OC[C@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O[C@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))))))))))C))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC2C(CC(=O)C3C4C=C(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12
Scaffold Graph/Node level: OC1CC2C(CC(O)C3C4CC(CCCCOC5CCCCO5)OC4CC23)C2CCC(OC3CCC(OC4CCCCO4)C(COC4CCCCO4)O3)CC12
Scaffold Graph level: CC1CC2C(CC(C)C3C4CC(CCCCCC5CCCCC5)CC4CC23)C2CCC(CC3CCC(CC4CCCCC4)C(CCC4CCCCC4)C3)CC12
Functional groups: CC(C)=O; CC1=C(C)OCC1; CO; CO[C@@H](C)OC; CO[C@H](C)OC

---

Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire 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:
chinenoside iis

---

External chemical identifiers:
CID:23304295

---

Chemical structure download