Spectinomycin hydrochloride

C₁₄H₂₆Cl₂N₂O₇CAS 21736-83-4405.27 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Ketone Secondary amine

Properties

Molecular formula: C₁₄H₂₆Cl₂N₂O₇
Molar mass: 405.27 g/mol
Exact mass: 404.1117 Da
logP: -2.08Crippen estimate
Polar surface area: 129.5 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 2
Stereocentres: R, S, S, R, R, R, S, R, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction94.9% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled94.9% of notifiers

Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

21736-83-4

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

InChIKey

FOGDPGQSHLLYIK-XYQGXRRISA-N

InChI

InChI=1S/C14H24N2O7.2ClH/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/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

7 names

4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, hydrochloride (1:2), (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, [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, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-
Spectinomycin dihydrochloride
Stanilo
(+)-Spectinomycin dihydrochloride
NSC 248616

Work with Spectinomycin hydrochloride

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 dihydrochloride pentahydrate22189-32-8Hydrate Spectinomycin1695-77-8Free base

Elsewhere

PubChem CAS Common Chemistry NIST WebBook