[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-azanylbutyl)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-methoxy-3-oxidanylidene-propyl] hydrogen sulfate

Systemtic Name: [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-azanylbutyl)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-5-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-2-methoxy-3-oxidanylidene-propyl] hydrogen sulfate Openeye Name: [(2R)-3-[[(1R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-4,11-dimethyl-8-[(1R)-1-methylpropyl]-2-[(1S)-1-methylpropyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-3-phenyl-propyl]amino]-2-methoxy-3-oxo-propyl] hydrogen sulfate CAS Name: sulfuric acid [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-5-(phenylmethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-methoxy-3-oxopropyl] ester IUPAC Name: [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate Traditional Name: sulfuric acid [(2R)-3-[[(1R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-21-hydroxy-3,6,9,13,16,22-hexaketo-4,11-dimethyl-8-[(1R)-1-methylpropyl]-2-[(1S)-1-methylpropyl]-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-3-phenyl-propyl]amino]-3-keto-2-methoxy-propyl] ester Formula: C51H76N8O15S MolecularWeight: 1073.25874

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)CC)O)CCCCN)NC(=O)C(CCC4=CC=CC=C4)NC(=O)C(COS(=O)(=O)O)OC)C

Isomeric SMILES

CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)O)CCCCN)NC(=O)[C@@H](CCC4=CC=CC=C4)NC(=O)[C@@H](COS(=O)(=O)O)OC)C

InChI

InChI=1S/C51H76N8O15S/c1-8-30(3)41-51(68)74-32(5)42(57-45(62)36(24-23-33-18-12-10-13-19-33)53-47(64)39(72-7)29-73-75(69,70)71)48(65)54-35(22-16-17-27-52)44(61)55-37-25-26-40(60)59(49(37)66)43(31(4)9-2)50(67)58(6)38(46(63)56-41)28-34-20-14-11-15-21-34/h10-15,18-21,30-32,35-43,60H,8-9,16-17,22-29,52H2,1-7H3,(H,53,64)(H,54,65)(H,55,61)(H,56,63)(H,57,62)(H,69,70,71)/t30-,31+,32-,35+,36-,37+,38+,39-,40-,41+,42+,43+/m1/s1