Acetatocobalamin

C64H91CoN13O16PCAS 22465-48-11388.41 g/mol

Open in Covalent MOL file
NNOOHOPOO−ONHONNNN−ONH2ONH2OH2NOH2NONH2ONH2OHOO−Co3+
AlcoholAlkeneAmideCarboxylic acidEtherIminePhosphate

Properties

Molecular formula
C64H91CoN13O16P
Molar mass
1388.41 g/mol
Exact mass
1387.5776 Da
logP
2.07Crippen estimate
Polar surface area
505.0 Ų
H-bond donors / acceptors
9 / 20
Rotatable bonds
26

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
22465-48-1
SMILES
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.CC(=O)[O-].[Co+3]
InChIKey
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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

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

Work with Acetatocobalamin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Vitamin B1268-19-9Salt, defined stereoisomer Coenzyme B1213870-90-1Salt, defined stereoisomer Aluminium diacetate142-03-0Salt Hydroxocobalamin13422-51-0Salt, defined stereoisomer Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt

Elsewhere

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