cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

Compound number
MolPort-016-633-264
CAS number
68-19-9
IUPAC
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
IUPAC traditional
cyano[(1R,2R,3R,4R,6Z,8S,11Z,13S,14S,16Z,18S,19S)-8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-(2-{[(2R)-2-{[(2R,3S,4R,5S)-5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl]carbamoyl}ethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
SMILES
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1\C(C)=C1/N=C(/C=C3\N=C(\C(\C)=C4\[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N4[Co+]C#N)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 |r,c:16,20,24,t:22,26,29|
InChI key
RMRCNWBMXRMIRW-WZHZPDAFSA-L
Molecular formula
Molecular weight
1355.388
Solubility
not available

Warning!
This substance is controlled or otherwise illegal in the following legislations. Please make certain that it is acceptable for import into your Order's intended destination country.

Compliance Information

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Angene International Limited

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Compound identifiers

Compound number
MolPort-016-633-264
CAS number
68-19-9

Names, Synonyms and 3rd Party Identifiers

Cobalamin, vitamin B-12, Cyanocobalamin
Cyanocobalamin
Vitamin B12, USP grade
Vitamin b12
MFCD00151092

InChI

InChI
1/C62H90N13O14P.CN.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;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/rC63H89CoN14O14P/c1-30-20-40-41(21-31(30)2)77(29-73-40)58-53(87)54(42(27-79)90-58)92-93(88,89)91-32(3)26-72-50(86)18-19-60(8)38(22-47(69)83)57-63(11)62(10,25-49(71)85)37(14-17-46(68)82)52(78(63)64-28-65)34(5)56-61(9,24-48(70)84)35(12-15-44(66)80)39(74-56)23-43-59(6,7)36(13-16-45(67)81)51(75-43)33(4)55(60)76-57/h20-21,23,29,32,35-38,42,53-54,57-58,79,87H,12-19,22,24-27H2,1-11H3,(H2,66,80)(H2,67,81)(H2,68,82)(H2,69,83)(H2,70,84)(H2,71,85)(H,72,86)(H,88,89)/q+1/p-1/b39-23-,51-33-,52-34-/t32-,35-,36-,37-,38+,42-,53-,54-,57-,58+,60-,61+,62+,63+/m1/s1
InChI key
RMRCNWBMXRMIRW-WZHZPDAFSA-L

Formula

Molecular formula
C63H88CoN14O14P
Molecular weight
1355.388

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