2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]amino]-2-oxidanylidene-ethyl]-11-[3-[bis(azanyl)methylideneamino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Systemtic Name: 2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]amino]-2-oxidanylidene-ethyl]-11-[3-[bis(azanyl)methylideneamino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid Openeye Name: 2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-2-oxo-ethyl]-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid CAS Name: 2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]amino]-2-oxoethyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid IUPAC Name: 2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Traditional Name: 2-[(2S,5R,8S,11S)-8-[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]amino]-2-keto-ethyl]-5-benzyl-11-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Formula: C33H48N10O13 MolecularWeight: 792.79342

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1NC(=O)CC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)CO)O)O

Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)CO)O)O

InChI

InChI=1S/C33H48N10O13/c1-15(45)38-25-27(51)26(50)21(14-44)56-32(25)43-22(46)11-19-30(54)40-17(8-5-9-36-33(34)35)28(52)37-13-23(47)39-20(12-24(48)49)31(55)41-18(29(53)42-19)10-16-6-3-2-4-7-16/h2-4,6-7,17-21,25-27,32,44,50-51H,5,8-14H2,1H3,(H,37,52)(H,38,45)(H,39,47)(H,40,54)(H,41,55)(H,42,53)(H,43,46)(H,48,49)(H4,34,35,36)/t17-,18+,19-,20-,21+,25+,26+,27+,32+/m0/s1