(4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-azanylbutyl)-25-[[(2S)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]-16-(1H-indol-3-ylmethyl)-19-methyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-7,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid

Systemtic Name: (4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-azanylbutyl)-25-[[(2S)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoyl]amino]-16-(1H-indol-3-ylmethyl)-19-methyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24-heptakis(oxidanylidene)-7,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Openeye Name: (4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-aminobutyl)-25-[[(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid CAS Name: (4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-aminobutyl)-25-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-7,22-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-aminobutyl)-25-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Traditional Name: (4R,7S,10S,13S,16S,19S,22S,25R)-13-(4-aminobutyl)-25-[[(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoyl]amino]-7,22-dibenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaketo-19-methyl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxylic acid Formula: C57H70IN11O12S2 MolecularWeight: 1292.26667

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)NC(=O)C(CC3=CC(=C(C=C3)O)I)N)C(=O)O)CC4=CC=CC=C4)C(C)O)CCCCN)CC5=CNC6=CC=CC=C65

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC(=C(C=C3)O)I)N)C(=O)O)CC4=CC=CC=C4)[C@@H](C)O)CCCCN)CC5=CNC6=CC=CC=C65

InChI

InChI=1S/C57H70IN11O12S2/c1-31-49(72)64-44(27-36-28-61-40-18-10-9-17-37(36)40)54(77)63-41(19-11-12-22-59)51(74)69-48(32(2)70)56(79)66-43(26-34-15-7-4-8-16-34)53(76)68-46(57(80)81)30-83-82-29-45(67-50(73)39(60)24-35-20-21-47(71)38(58)23-35)55(78)65-42(52(75)62-31)25-33-13-5-3-6-14-33/h3-10,13-18,20-21,23,28,31-32,39,41-46,48,61,70-71H,11-12,19,22,24-27,29-30,59-60H2,1-2H3,(H,62,75)(H,63,77)(H,64,72)(H,65,78)(H,66,79)(H,67,73)(H,68,76)(H,69,74)(H,80,81)/t31-,32+,39-,41-,42-,43-,44-,45-,46-,48-/m0/s1