Molecule ID: 25023212

IUPAC Name: (2Z,5S,7S,10S,16S,19S,22S,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone

Description: The molecule is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent.

SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C/C=C\C2=N[C@@H](CCC(O)=N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2

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

InChI: InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12-/t27-,28-,29-,31-,33-,34-,35-,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 6.6