[4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-2-azanyl-3-sulfooxy-butanoyl]-[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl] hydrogen sulfate

Systemtic Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-2-azanyl-3-sulfooxy-butanoyl]-[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]phenyl] hydrogen sulfate Openeye Name: [4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(2S,3R)-2-amino-3-sulfooxy-butanoyl]-[(2S)-2-(methylamino)-3-phenyl-propanoyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-3-oxo-propyl]phenyl] hydrogen sulfate CAS Name: sulfuric acid [4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-2-amino-1-oxo-3-sulfooxybutyl]-[(2S)-2-(methylamino)-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] ester IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3R)-2-amino-3-sulfooxybutanoyl]-[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] hydrogen sulfate Traditional Name: sulfuric acid [4-[(2S)-2-acetamido-3-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(2S,3R)-2-amino-3-sulfoxy-butanoyl]-[(2S)-2-(methylamino)-3-phenyl-propanoyl]carbamoyl]-3-(methylthio)propyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-3-keto-propyl]phenyl] ester Formula: C48H63N9O16S4 MolecularWeight: 1150.32452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N(C(=O)C(CCSC)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)C)C(=O)C(CC4=CC=CC=C4)NC)N)OS(=O)(=O)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N(C(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)NC(=O)C)C(=O)[C@H](CC4=CC=CC=C4)NC)N)OS(=O)(=O)O

InChI

InChI=1S/C48H63N9O16S4/c1-28(72-76(66,67)68)42(49)48(65)57(47(64)40(50-3)24-30-11-7-6-8-12-30)46(63)37(20-22-75-5)56-45(62)39(25-32-26-51-35-14-10-9-13-34(32)35)54-41(59)27-52-43(60)36(19-21-74-4)55-44(61)38(53-29(2)58)23-31-15-17-33(18-16-31)73-77(69,70)71/h6-18,26,28,36-40,42,50-51H,19-25,27,49H2,1-5H3,(H,52,60)(H,53,58)(H,54,59)(H,55,61)(H,56,62)(H,66,67,68)(H,69,70,71)/t28-,36+,37+,38+,39+,40+,42+/m1/s1