Molecule ID: 10673616

IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

Description: The molecule is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a secondary alcohol, a monocarboxylic acid amide and a spiro-epoxide.

SMILES: CC(=O)O[C@@H](C)/C=C\C(O)=N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)[C@H](O)[C@@]3(CO3)[C@@H]2O)O[C@@H]1C

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

InChI: InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/b11-8+,12-9-,15-7+/t16-,17-,18+,20+,21-,22+,24+,25-,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: 1.1