Summary
SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CC(=O)O[C@H]4CCN4[C@@H]5[C@@]5([C@]2(N(C1)c1c(OC)cccc51)O)CC4)cccc3InChI: InChI=1S/C43H48N4O7/c1-51-29-9-5-7-27-32(29)47-23-38(18-24-19-40-21-31(48)54-30(40)10-14-45-16-12-42(27,36(40)45)43(24,47)50)22-46-15-11-41-26-6-3-4-8-28(26)44-33(41)25(34(49)52-2)20-39(35(41)46)13-17-53-37(38)39/h3-9,24,30,35-37,44,50H,10-23H2,1-2H3/t24-,30+,35+,36+,37+,38+,39+,40+,41+,42-,43-/m1/s1InChIKey: RWRDIJCXMDTYOZ-ODWBGNIOSA-N
DeepSMILES: COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@]CN9CC%12))))C[C@@H]C[C@]CC=O)O[C@H]5CCN[C@@H]9[C@@][C@]%13NC%17)ccOC))cccc96)))))))O))CC5)))))))))))))))))))))))cccc6
Scaffold Graph/Node/Bond level: O=C1CC23CC4CC5(CN6CCC78C(=CCC9(CCOC59)C67)Nc5ccccc58)CN5c6ccccc6C6(CCN(CCC2O1)C36)C45
Scaffold Graph/Node level: OC1CC23CC4CC5(CN6CCC78C(CCC9(CCOC59)C67)NC5CCCCC58)CN5C6CCCCC6C6(CCN(CCC2O1)C36)C45
Scaffold Graph level: CC1CC2CCC3CCC45C6CCCCC6C6CC7(CC(CC2(C1)C34)C65)CC1CCC23C(CCC4(CCCC74)C12)CC1CCCCC13
Functional groups: CC(=O)OC; CN(C)C; COC; cN(C)[C@](C)(C)O; cNC(C)=C(C)C(=O)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aspidospermatan-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type|Aspidosperma-Iboga hybrid type (Vinca alkaloids)
Synonymous chemical names:vobtusine lactone
External chemical identifiers:CID:21598364; ZINC:ZINC000255263670
Chemical structure download