Summary
SMILES: COC(=O)C(C1CC2N(C/C/1=CC)CCc1c2[nH]c2c1cccc2)Cc1c[n+]2CC3C(C)OC=C(C3Cc2c2c1c1ccccc1[nH]2)C(=O)OCInChI: InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+InChIKey: QWAUBSSAJRGKPX-ZXKDJJQISA-O
DeepSMILES: COC=O)CCCCNC/C/6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))Ccc[n+]CCCC)OC=CC6Cc%10cc%14cccccc6[nH]9))))))))))))C=O)OC
Scaffold Graph/Node/Bond level: C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C=COCC1C2
Scaffold Graph/Node level: CC1CN2CCC3C4CCCCC4NC3C2CC1CCC1CN2CC3COCCC3CC2C2NC3CCCCC3C12
Scaffold Graph level: CC1CC2CCC3C4CCCCC4CC3C2CC1CCC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12
Functional groups: C/C=C(/C)C; CN(C)C; COC(C)=O; COC=C(C)C(=O)OC; c[n+](c)C; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Corynanthean-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type
Synonymous chemical names:serpentinine
External chemical identifiers:CID:5351576
Chemical structure download