(4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-azanyl-31-(4-azanylbutyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-13-[(3-iodanyl-4-oxidanyl-phenyl)methyl]-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-25,28-bis(phenylmethyl)-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid

Systemtic Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-azanyl-31-(4-azanylbutyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-13-[(3-iodanyl-4-oxidanyl-phenyl)methyl]-10,16-bis[(1R)-1-oxidanylethyl]-6,9,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-25,28-bis(phenylmethyl)-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Openeye Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodo-phenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-19-[[4-[(isopropylamino)methyl]phenyl]methyl]-6,9,12,15,18,21,24,27,30,33-decaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid CAS Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-25,28-bis(phenylmethyl)-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid IUPAC Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-19-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Traditional Name: (4R,7S,10R,13S,16R,19S,22R,25S,28R,31R,34S)-34-amino-31-(4-aminobutyl)-25,28-dibenzyl-10,16-bis[(1R)-1-hydroxyethyl]-13-(4-hydroxy-3-iodo-benzyl)-22-(1H-indol-3-ylmethyl)-19-[4-[(isopropylamino)methyl]benzyl]-6,9,12,15,18,21,24,27,30,33-decaketo-7-methylol-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid Formula: C74H95IN14O16S2 MolecularWeight: 1627.66477

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCC1=CC=C(C=C1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC(=C(C=C7)O)I)C(C)O

Isomeric SMILES

C[C@H]([C@@H]1C(=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)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)CNC(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC7=CC(=C(C=C7)O)I)O

InChI

InChI=1S/C74H95IN14O16S2/c1-40(2)78-35-46-24-22-45(23-25-46)32-56-69(99)88-62(41(3)91)72(102)85-57(33-47-26-27-61(93)50(75)29-47)70(100)89-63(42(4)92)73(103)86-59(37-90)71(101)87-60(74(104)105)39-107-106-38-51(77)64(94)80-53(21-13-14-28-76)65(95)81-54(30-43-15-7-5-8-16-43)66(96)82-55(31-44-17-9-6-10-18-44)67(97)84-58(68(98)83-56)34-48-36-79-52-20-12-11-19-49(48)52/h5-12,15-20,22-27,29,36,40-42,51,53-60,62-63,78-79,90-93H,13-14,21,28,30-35,37-39,76-77H2,1-4H3,(H,80,94)(H,81,95)(H,82,96)(H,83,98)(H,84,97)(H,85,102)(H,86,103)(H,87,101)(H,88,99)(H,89,100)(H,104,105)/t41-,42-,51-,53-,54-,55+,56+,57+,58-,59+,60+,62-,63-/m1/s1