Summary
SMILES: O=C[C@]1(C)C[C@H](OC(=O)c2ccccc2)[C@H]([C@@]23[C@@H]1[C@@H]1C[C@]45[C@H]3[C@H](OC(=O)C)[C@H](C(=O)[C@@H]4[C@H]2N1C)C(=C)[C@H]5OC(=O)C)OC(=O)CInChI: InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1InChIKey: COSBAEJVJIUFND-PEPWSDHPSA-N
DeepSMILES: O=C[C@]C)C[C@H]OC=O)cccccc6))))))))[C@H][C@][C@@H]6[C@@H]C[C@][C@H]6[C@H]OC=O)C)))[C@H]C=O)[C@@H]6[C@H]%11N%10C)))))C=C)[C@H]6OC=O)C)))))))))))))OC=O)C
Scaffold Graph/Node/Bond level: C=C1CC23CC4NC5C2C(=O)C1CC3C51CC(OC(=O)c2ccccc2)CCC41
Scaffold Graph/Node level: CC1CC23CC4NC5C2C(O)C1CC3C51CC(OC(O)C2CCCCC2)CCC41
Scaffold Graph level: CC(CC1CCC2C3CC4C5C(C)C6CC(C5(CC6C)C3)C24C1)C1CCCCC1
Functional groups: C=C(C)C; CC(=O)OC; CC(C)=O; CC=O; CN(C)C; cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Terpenoid alkaloids
Synonymous chemical names:vakognavine
External chemical identifiers:CID:101324763; ZINC:ZINC000255202873
Chemical structure download