Molecule ID: 5311497

IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Description: The molecule is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.

SMILES: CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2

SELFIES: [C][C][C][=C][C@@H1][C][N][Branch1][Ring2][C][Ring1][=Branch1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][=C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][=C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][Branch1]

InChI: InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: 3.6