CYANOCOBALAMIN (60 CO)

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 562RS6MC22

Structure

InChI Key BAOLGUBNOUWZAV-SUVOXFFMSA-N
Smiles [60Co+3].C[C@@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N=C1C(=C3/N=C(/C=C4NC(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)C)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78.[C-]#N
InChI
InChI=1S/C62H90N13O14P/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/h20-21,28,31,34-37,41,52-53,56-57,76,84H,12-19,22-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H90N13O14P1
Molecular Weight 1271.65
AlogP 10.66
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 26.0
Polar Surface Area 469.78
Heavy Atoms 90.0

Cross References

Resources Reference
CAS NUMBER 13422-53-2
NORMAN SUSDAT
FDA SRS 562RS6MC22
CONTENTS