ethyl 2-[pyridin-2-ylmethyl-[3-[3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoylamino]propyl]amino]ethanoate

Systemtic Name: ethyl 2-[pyridin-2-ylmethyl-[3-[3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoylamino]propyl]amino]ethanoate Openeye Name: ethyl 2-[2-pyridylmethyl-[3-[3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropyl]amino]-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoylamino]propyl]amino]acetate CAS Name: 2-[3-[[1-oxo-3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propyl]amino]propyl-(2-pyridinylmethyl)amino]acetic acid ethyl ester IUPAC Name: ethyl 2-[pyridin-2-ylmethyl-[3-[3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoylamino]propyl]amino]acetate Traditional Name: 2-[2-pyridylmethyl-[3-[3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-[[(2S)-2-[[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxypropyl]amino]-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoylamino]propyl]amino]acetic acid ethyl ester Formula: C75H108N15O16P MolecularWeight: 1506.724681

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN(CCCNC(=O)CCC1C2=CC3=NC(=C(C4=NC(C(C4(C)CCC(=O)NCC(C)OP(=O)(O)OC5C(OC(C5O)N6C=NC7=C6C=C(C(=C7)C)C)CO)CC(=O)N)C8(C(C(C(=N8)C(=C(C1(C)CC(=O)N)N2)C)CCC(=O)N)(C)CC(=O)N)C)C)C(C3(C)C)CCC(=O)N)CC9=CC=CC=N9

Isomeric SMILES

CCOC(=O)CN(CCCNC(=O)CC[C@@H]1C2=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@H](C)OP(=O)(O)O[C@@H]5[C@H](O[C@@H]([C@@H]5O)N6C=NC7=C6C=C(C(=C7)C)C)CO)CC(=O)N)[C@]8([C@@]([C@@H](C(=N8)/C(=C(/[C@@]1(C)CC(=O)N)\N2)/C)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)CC9=CC=CC=N9

InChI

InChI=1S/C75H108N15O16P/c1-13-103-62(99)37-89(36-45-17-14-15-26-81-45)28-16-27-82-60(97)23-20-46-50-32-54-71(7,8)47(18-21-55(76)92)63(86-54)43(5)67-72(9,25-24-61(98)83-35-42(4)105-107(101,102)106-66-53(38-91)104-70(65(66)100)90-39-84-51-29-40(2)41(3)30-52(51)90)49(31-57(78)94)69(87-67)75(12)74(11,34-59(80)96)48(19-22-56(77)93)64(88-75)44(6)68(85-50)73(46,10)33-58(79)95/h14-15,17,26,29-30,32,39,42,46-49,53,65-66,69-70,85,91,100H,13,16,18-25,27-28,31,33-38H2,1-12H3,(H2,76,92)(H2,77,93)(H2,78,94)(H2,79,95)(H2,80,96)(H,82,97)(H,83,98)(H,101,102)/b50-32?,63-43?,68-44-/t42-,46+,47+,48+,49-,53+,65+,66+,69+,70-,72+,73-,74-,75-/m0/s1