2-[[(10S,13S,16S,19S,22R)-19-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-16-[(1R)-1-oxidanylethyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[(10S,13S,16S,19S,22R)-19-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-16-[(1R)-1-oxidanylethyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxo-ethyl)-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]amino]acetic acid CAS Name: 2-[[[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]amino]acetic acid Traditional Name: 2-[[(10S,13S,16S,19S,22R)-19-(2-amino-2-keto-ethyl)-10-(4-hydroxybenzyl)-16-[(1R)-1-hydroxyethyl]-8,11,14,17,20-pentaketo-13-[(1S)-1-methylpropyl]-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]amino]acetic acid Formula: C36H53N7O11S2 MolecularWeight: 823.97632

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)C(=O)NCC(=O)O)CC(=O)N)C(C)O

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)C(=O)NCC(=O)O)CC(=O)N)[C@@H](C)O

InChI

InChI=1S/C36H53N7O11S2/c1-4-19(2)29-34(53)43-30(20(3)44)35(54)40-24(15-26(37)46)32(51)41-25(31(50)38-17-28(48)49)18-55-56-36(12-6-5-7-13-36)16-27(47)39-23(33(52)42-29)14-21-8-10-22(45)11-9-21/h8-11,19-20,23-25,29-30,44-45H,4-7,12-18H2,1-3H3,(H2,37,46)(H,38,50)(H,39,47)(H,40,54)(H,41,51)(H,42,52)(H,43,53)(H,48,49)/t19-,20+,23-,24-,25-,29-,30-/m0/s1