[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxidanyl-3-[oxidanyl-[1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxy-oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoate

Systemtic Name: [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-oxidanyl-3-[oxidanyl-[1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxy-oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoate Openeye Name: [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]ethoxy]phosphoryl]oxy-tetrahydrofuran-2-yl]methyl (2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoate CAS Name: (2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-phenylpropanoic acid [(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-3-[hydroxy-[1-[[1-oxo-3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propyl]amino]propan-2-yloxy]phosphoryl]oxy-2-oxolanyl]methyl ester IUPAC Name: [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yloxy]phosphoryl]oxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate Traditional Name: (2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propionic acid [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-3-[hydroxy-[1-methyl-2-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]ethoxy]phosphoryl]oxy-tetrahydrofuran-2-yl]methyl ester Formula: C76H107N14O17P MolecularWeight: 1519.720141

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)COC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)OP(=O)(O)OC(C)CNC(=O)CCC5(C(C6C7(C(C(C(=N7)C(=C8C(C(C(=CC9=NC(=C(C5=N6)C)C(C9(C)C)CCC(=O)N)N8)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)OP(=O)(O)OC(C)CNC(=O)CC[C@@]5([C@H]([C@@H]6[C@]7([C@@]([C@@H](C(=N7)C(=C8[C@@]([C@@H](/C(=C/C9=N/C(=C(\C5=N6)/C)/[C@H](C9(C)C)CCC(=O)N)/N8)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O

InChI

InChI=1S/C76H107N14O17P/c1-38-28-49-51(29-39(38)2)90(37-84-49)68-63(98)64(52(104-68)36-103-69(99)50(30-43-18-16-15-17-19-43)86-70(100)105-71(6,7)8)107-108(101,102)106-40(3)35-83-60(97)26-27-73(11)47(31-57(80)94)67-76(14)75(13,34-59(82)96)46(22-25-56(79)93)62(89-76)42(5)66-74(12,33-58(81)95)44(20-23-54(77)91)48(85-66)32-53-72(9,10)45(21-24-55(78)92)61(87-53)41(4)65(73)88-67/h15-19,28-29,32,37,40,44-47,50,52,63-64,67-68,85,98H,20-27,30-31,33-36H2,1-14H3,(H2,77,91)(H2,78,92)(H2,79,93)(H2,80,94)(H2,81,95)(H2,82,96)(H,83,97)(H,86,100)(H,101,102)/b48-32-,61-41-,66-42?/t40?,44-,45-,46-,47+,50+,52-,63-,64-,67-,68+,73-,74+,75+,76+/m1/s1