Molecule ID: 485154

IUPAC Name: (3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-31-(3-aminopropyl)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide

Description: The molecule is a 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has a role as an antifungal agent. It is a cyclodepsipeptide, a member of phenols, a member of pyrrolidines and a macrocycle. It derives from a 3-hydroxypalmitic acid. It is a conjugate base of a FR901469(1+).

SMILES: CCCCCCCCCCCCC[C@@H]1CC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@H](C)C(O)=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(O)=N[C@@H]([C@H](O)CC(=N)O)C(O)=NCC(O)=N[C@H]([C@@H](C)O)C(O)=N[C@@H](CCCN)C(=O)O1

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

InChI: InChI=1S/C71H116N14O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)78-55(38(5)86)65(101)75-37(4)61(97)77-47(30-42-23-25-43(90)26-24-42)62(98)80-54(36(2)3)69(105)85-35-44(91)31-48(85)63(99)81-57(40(7)88)67(103)82-58(41(8)89)70(106)84-29-27-49(92)60(84)68(104)83-59(50(93)33-51(73)94)64(100)74-34-53(96)79-56(39(6)87)66(102)76-46(22-20-28-72)71(107)108-45/h23-26,36-41,44-50,54-60,86-93H,9-22,27-35,72H2,1-8H3,(H2,73,94)(H,74,100)(H,75,101)(H,76,102)(H,77,97)(H,78,95)(H,79,96)(H,80,98)(H,81,99)(H,82,103)(H,83,104)/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55-,56-,57-,58+,59+,60+/m1/s1

Molecular Properties:
- Polar Surface Area: 589.0 Ų
- LogP: 1.5