chempirical
Back to Search

Molecule

Acetatocobalamin

CAS: 22465-48-1 · C64H91CoN13O16P

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
22465-48-1
Molecular Formula
C64H91CoN13O16P
Molecular Mass
1388.41 g/mol

Identifiers

CAS Registry Number

22465-48-1

SMILES

CC(=O)O.CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)[O-])C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].[Co+3]

InChI Key

KPFAAKYTRSSOQN-UHFFFAOYSA-K

InChI

InChI=1S/C62H90N13O14P.C2H4O2.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(3)4;/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);1H3,(H,3,4);/q;;+3/p-3

Names and Synonyms

  • Acetatocobalamin Common Name
  • Cobinamide, Co-(acetato-κO)-, dihydrogen phosphate (ester), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3) Synonym
  • Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole Synonym
  • Cobalamin, acetato- Synonym
  • Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole Synonym
  • Cobinamide, acetate phosphate, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole, inner salt Synonym
  • Acetatocobalamin Synonym
  • Hydroxycobalamine acetate Synonym
  • Hydroxocobalamin acetate Synonym
  • Fresmin S Synonym
  • Twelvmin Synonym
  • Novidroxin Synonym
  • Depo-gamma Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1388.41 g/mol CAS Common Chemistry
1388.4139999999998 g/mol RDKit
1388.414 g/mol RDKit
1394.462 g/mol chempirical lib
Canonical SMILES O=C([O-][Co+3]1234[N]5=CN(C=6C=C(C(=CC65)C)C)C7OC(CO)C(OP(=O)([O-])OC(C)CNC(=O)CCC8(C9=C(C%10=[N]4C(=CC%11=[N]3C(=C(C%12=[N]2C(C)(C([N-]91)C8CC(=O)N)C(C)(CC(=O)N)C%12CCC(=O)N)C)C(C)(CC(=O)N)C%11CCC(=O)N)C(C)(C)C%10CCC(=O)N)C)C)C7O)C CAS Common Chemistry
InChI InChI=1S/C62H90N13O14P.C2H4O2.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(3)4;/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);1H3,(H,3,4);/q;;+3/p-3 CAS Common Chemistry
InChI Key InChIKey=KPFAAKYTRSSOQN-UHFFFAOYSA-K CAS Common Chemistry
Name Acetatocobalamin CAS Common Chemistry
Heavy Atom Count 95 RDKit
Hydrogen Bond Acceptors 22 RDKit
Hydrogen Bond Donors 15 RDKit
Rotatable Bonds 26 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 519.9200000000001 Ų RDKit
519.92 Ų RDKit
LogP 5.020060000000009 RDKit
5.0201 RDKit
Molar Refractivity 344.0397000000006 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.625 RDKit
0.64 chempirical lib
Exact Mass 1387.5776304619994 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 1388.41 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close