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@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OInChI: InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-46-39(60)37(58)34(55)23(4)65-46)40(61)42(31(18-53)68-48)69-47-41(62)43(35(56)30(17-52)67-47)70-45-38(59)36(57)33(54)22(3)64-45/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,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+/m0/s1InChIKey: PQXMAIQZWIOGJJ-FDCADYMZSA-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)CC[C@@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))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(OC3OCC(OC4CC(OC5CCCCO5)CCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)C(OC4CCCCO4)C3)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)C(CC4CCCCC4)C3)C2)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: Spirostane steroids
Synonymous chemical names:balanitin 5
External chemical identifiers:CID:44576181; ChEMBL:CHEMBL524851
Chemical structure download