Molecule ID: 131801649

IUPAC Name: (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-31-[(R)-carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid

Description: The molecule is a type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus. It is a heterodetic cyclic peptide, a macrocycle, a type B lantibiotic and a L-cysteine thioether.

SMILES: CC(C)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2N=C(O)[C@H](Cc3ccccc3)N=C(O)[C@@H]3CCCN3C(=O)CN=C(O)[C@H](Cc3ccccc3)N=C(O)[C@@H]3CNCCCC[C@@H](C(=O)O)N=C(O)[C@@H]4N=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H]([C@@H](O)C(=O)O)N=C(O)[C@H](CSC[C@@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CS[C@H]4C)C(O)=N[C@@H](CS[C@H]2C)C(O)=N3)N=C1O

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

InChI: InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5-13,18-23,43-45,49-61,66-70,95,119H,14-17,24-42,90H2,1-4H3,(H2,91,115)(H2,92,116)(H,97,132)(H,98,121)(H,99,117)(H,100,120)(H,101,122)(H,102,134)(H,103,127)(H,104,131)(H,105,135)(H,106,129)(H,107,123)(H,108,128)(H,109,133)(H,110,124)(H,111,125)(H,112,126)(H,113,130)(H,136,137)(H,138,139)(H4,93,94,96)/t44-,45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67+,68+,69-,70+/m0/s1

Molecular Properties:
- Polar Surface Area: 872.0 Ų
- LogP: -9.4