Molecule ID: 24809132

IUPAC Name: (2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone

Description: The molecule is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC[C@H]1N=C(O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)N=C(O)[C@@H]([C@@H](C)O)N=C(O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2

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

InChI: InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43-,44+,45-,46+/m1/s1

Molecular Properties:
- Polar Surface Area: 290.0 Ų
- LogP: 6.5