Molecule ID: 70678766

IUPAC Name: [(Z)-5-[[6-[(2E,4E)-5-[(3R,4S,6S)-4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

Description: The molecule is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, an organochlorine compound, a member of pyrans and a monocarboxylic acid amide.

SMILES: CC(=O)OC(C)/C=C\C(O)=NC1CC(C)C(C/C=C(C)/C=C/C2O[C@](C)(O)C[C@@](O)(CCl)[C@@H]2O)OC1C

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

InChI: InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+/t17?,18?,19?,21?,22?,23?,25-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 2.3