Molecule ID: 86583345

IUPAC Name: 2-[(3R,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

Description: The molecule is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.

SMILES: CC[C@H](C)C1C(=O)N(C)[C@@H]([C@@H](C)CC)C(O)=NCC(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1C

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

InChI: InChI=1S/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48?/m0/s1

Molecular Properties:
- Polar Surface Area: 282.0 Ų
- LogP: 5.4