Molecule ID: 86289378

IUPAC Name: (1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-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 19-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an antimicrobial agent, a bacterial metabolite and an apoptosis inducer. It is a heterodetic cyclic peptide and a macrocycle.

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](CCCCN)N=C(O)[C@@H](N)CSC4C)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][O][C][S][C][C@@H1][Branch2][Ring2][=N][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C][Ring2][Branch1][Branch2][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][S][C@H1][Ring2][=Branch2][Ring1][C][C][Branch1][C][O][=N][Ring2][#Branch1][C][N][=C][Ring2][#Branch2][Branch2][O]

InChI: InChI=1S/C89H125N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-140-46(4)69(87(133)103-56(76(122)108-67)35-49-23-12-7-13-24-49)109-77(123)55(34-48-21-10-6-11-22-48)102-83(129)62-27-18-32-112(62)66(116)39-96-73(119)54(33-47-19-8-5-9-20-47)101-79(125)58(104-81(61)127)37-94-31-17-15-26-53(88(134)135)100-86(132)68(110-78(124)57(36-64(93)114)97-65(115)38-95-84(130)70(111-82(60)128)71(117)89(136)137)45(3)139-40-50(91)72(118)98-51(25-14-16-30-90)74(120)99-52(75(121)105-59)28-29-63(92)113/h5-13,19-24,44-46,50-62,67-71,94,117H,14-18,25-43,90-91H2,1-4H3,(H2,92,113)(H2,93,114)(H,95,130)(H,96,119)(H,97,115)(H,98,118)(H,99,120)(H,100,132)(H,101,125)(H,102,129)(H,103,133)(H,104,127)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,124)(H,111,128)(H,134,135)(H,136,137)/t45?,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60-,61-,62-,67-,68+,69+,70-,71+/m0/s1

Molecular Properties:
- Polar Surface Area: 836.0 Ų
- LogP: -8.8