Molecule ID: 440296

IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-5,10,11-trihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Description: The molecule is a derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. It is a vinca alkaloid, a methyl ester, a secondary alcohol and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of an 11-O-demethyl-17-O-deacetylvindolinium(1+).

SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32

SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C@H1][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][O]

InChI: InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.5 Ų
- LogP: 2.0