Summary
SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CCC3C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)CInChI: InChI=1S/C56H84O18/c1-29(57)37-19-22-56(61)54(37,7)43(71-52(59)34-15-13-12-14-16-34)28-42-53(6)20-18-36(23-35(53)17-21-55(42,56)60)70-44-25-39(63-9)49(31(3)67-44)73-46-27-41(65-11)51(33(5)69-46)74-47-26-40(64-10)50(32(4)68-47)72-45-24-38(62-8)48(58)30(2)66-45/h12-17,30-33,36-51,58,60-61H,18-28H2,1-11H3/t30-,31-,32-,33-,36+,37?,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51-,53+,54+,55+,56-/m1/s1InChIKey: WVIFWIRUJXGCNY-QQVYAMJJSA-N
DeepSMILES: CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CCC5C=O)C))))))C)))))O))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O)))))))))))))))))C
Scaffold Graph/Node/Bond level: O=C(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3=CCC2C2CCCC12)c1ccccc1
Scaffold Graph/Node level: OC(OC1CC2C3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CC3CCC2C2CCCC12)C1CCCCC1
Scaffold Graph level: CC(CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4)CC3CCC2C2CCCC12)C1CCCCC1
Functional groups: CC(C)=O; CC=C(C)C; CO; COC; C[C@H](OC)OC; cC(=O)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: Pregnane steroids
Synonymous chemical names:calotroposide f
External chemical identifiers:CID:101634856
Chemical structure download
