Molecule ID: 10820359

IUPAC Name: [(1R)-1-[(3S,6S,9S,12S,15S,18Z,21S,24S,27S,30S,33R,36S,39S)-21-benzyl-24,27-bis[(2S)-butan-2-yl]-36-[3-(diaminomethylideneamino)propyl]-18-ethylidene-9,30-bis[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-12-yl]ethyl] acetate

Description: The molecule is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as a bacterial metabolite and an antifungal agent.

SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@@H](C)OC(C)=O)N=C(O)[C@H](C(C)C)N=C1O

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

InChI: InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38-,39-,40+,41+,42+,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Molecular Properties:
- Polar Surface Area: 501.0 Ų
- LogP: 4.5