Summary
SMILES: CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1NC(=O)C(C)CInChI: InChI=1S/C36H52N2O9/c1-8-38-17-33(18-47-31(40)20-11-9-10-12-23(20)37-30(39)19(2)3)14-13-25(44-5)35-22-15-21-24(43-4)16-34(41,26(22)27(21)45-6)36(42,32(35)38)29(46-7)28(33)35/h9-12,19,21-22,24-29,32,41-42H,8,13-18H2,1-7H3,(H,37,39)/t21-,22-,24+,25+,26-,27+,28-,29+,32+,33+,34-,35+,36-/m1/s1InChIKey: BNJLERZAAWSXOD-KHRULNBKSA-N
DeepSMILES: CO[C@H][C@@H][C@]CC[C@@H][C@]6[C@@H][C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6NC=O)CC)C
Scaffold Graph/Node/Bond level: O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1
Scaffold Graph/Node level: OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1
Scaffold Graph level: CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1
Functional groups: CN(C)C; CO; COC; cC(=O)OC; cNC(C)=O
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: Tyrosine alkaloids|Pseudoalkaloids
NP Classifier Class: Hasubanan alkaloids|Terpenoid alkaloids
Synonymous chemical names:delajacirine
External chemical identifiers:CID:102403276
Chemical structure download