chempirical

Acetatocobalamin

C64H91CoN13O16PCAS 22465-48-11388.41 g/mol

Open in Covalent MOL file
OOHNNNHNONHOPOOHOHOON+HNOHNHO−NH2ONHO−NH2ONHO−HNO−Co3+
AlcoholAlkeneCarboxylic acidEtherIminePhosphateSecondary amine

Properties

Molecular formula
C64H91CoN13O16P
Molar mass
1388.41 g/mol
Exact mass
1387.5776 Da
logP
5.02Crippen estimate
Polar surface area
519.9 Ų
H-bond donors / acceptors
15 / 22
Rotatable bonds
26

Hazards

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

Identifiers

CAS 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]
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

Weigh it out

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 Coenzyme B1213870-90-1Salt, defined stereoisomer Extrinsic factor68-19-9Salt, defined stereoisomer Aluminium diacetate142-03-0Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt Calcium acetate62-54-4Salt Hydroxocobalamin13422-51-0Salt Lead(IV) acetate546-67-8Salt

Elsewhere

PubChem CAS Common Chemistry NIST WebBook