Molecule ID: 5352062

IUPAC Name: (1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

Description: The molecule is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic.

SMILES: C/C=C1\N=C(O)[C@H]2CSSCC/C=C/[C@H](CC(O)=N[C@H](C(C)C)C(O)=N2)OC(=O)[C@H](C(C)C)N=C1O

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

InChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: 2.2