Molecule ID: 285033

IUPAC Name: 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

Description: The molecule is a cephalotaxine-derived alkaloid ester obtained from Cephalotaxus harringtonia; used for the treatment of chronic or accelerated phase chronic myeloid leukaemia. It has a role as an antineoplastic agent, a protein synthesis inhibitor, an apoptosis inducer and an anticoronaviral agent. It is an alkaloid ester, a tertiary alcohol, an organic heteropentacyclic compound and an enol ether. It derives from a cephalotaxine.

SMILES: COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4

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

InChI: InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 0.8