chempirical

Spectinomycin dihydrochloride pentahydrate

C14H36Cl2N2O12CAS 22189-32-8495.34 g/mol

Open in Covalent MOL file
NHHOHNOHOOOOOHHClHClH2OH2OH2OH2OH2O
AcetalAlcoholEtherKetoneSecondary amine

Properties

Molecular formula
C14H36Cl2N2O12
Molar mass
495.34 g/mol
Exact mass
494.1645 Da
logP
-6.21Crippen estimate
Polar surface area
287.0 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
2
Stereocentres
R, S, S, R, R, R, S, R, Sin SMILES atom order

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
22189-32-8
SMILES
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.Cl.O.O.O.O.O
InChIKey
DCHJOVNPPSBWHK-UXXUFHFZSA-N
InChI
InChI=1S/C14H24N2O7.2ClH.5H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;;;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H;5*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;;;/m1......./s1

Weigh it out

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

Names and synonyms

5 names
  • 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride, hydrate (1:2:5), (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
  • 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate
  • 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate, [2R-(2α,4aβ,5aβ,6β,7β,8β,9α,9aα,10aβ)]-
  • 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, dihydrochloride, pentahydrate, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
  • Spectinomycin hydrochloride hydrate

Work with Spectinomycin dihydrochloride pentahydrate

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.

Spectinomycin hydrochloride21736-83-4Anhydrous Spectinomycin1695-77-8Free base

Elsewhere

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