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cobalt(3+); [(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate; N-[(E)-1-[4-[2-oxidanylidene-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butanamide

Systemtic Name:	cobalt(3+); [(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate; N-[(E)-1-[4-[2-oxidanylidene-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butanamide
Openeye Name:	cobaltic; [(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]ethyl] hydrogen phosphate; N-[(E)-1-[4-[2-oxo-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butanamide
CAS Name:	cobalt(3+); [(2R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] [(2R)-1-[[1-oxo-3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propyl]amino]propan-2-yl] hydrogen phosphate; N-[(E)-1-[4-[2-oxo-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butanamide
IUPAC Name:	cobalt(3+); [(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate; N-[(E)-1-[4-[2-oxo-2-[[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butanamide
Traditional Name:	cobaltic; [(2R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(4Z,7S,9Z,14Z)-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-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]ethyl] hydrogen phosphate; N-[(E)-1-[4-[2-keto-2-[[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]ethoxy]phenyl]ethylideneamino]butyramide
Formula:	C₉₆H₁₂₆CoN₁₆O₂₂P+2
MolecularWeight:	1946.028601

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC(=O)N)C)O.CC(=NNC(=O)CC[CH2-])C1=CC=C(C=C1)OCC(=O)NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)OC.[Co+3]

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C([C@@H]6CCC(=O)N)(C)C)/C)CC(=O)N)C)O.C/C(=N\NC(=O)CC[CH2-])/C1=CC=C(C=C1)OCC(=O)N[C@H]2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)OC.[Co+3]

InChI

InChI=1S/C62H88N13O14P.C34H38N3O8.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-7-8-30(39)37-36-20(2)21-9-12-23(13-10-21)45-19-31(40)35-26-15-11-22-17-29(42-4)33(43-5)34(44-6)32(22)24-14-16-28(41-3)27(38)18-25(24)26;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);9-10,12-14,16-18,26H,1,7-8,11,15,19H2,2-6H3,(H,35,40)(H,37,39);/q;-1;+3/b42-23-,54-32-,55-33-;36-20+;/t31-,34?,35-,36?,37?,41-,52?,53?,57+,59?,60?,61?,62?;26-;/m10./s1

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