chempirical

Hyoscyamine sulfate

C17H25NO7SCAS 620-61-1387.45 g/mol

Open in Covalent MOL file
NOOOHOSOHOOH
AlcoholEsterTertiary amine

Properties

Molecular formula
C17H25NO7S
Molar mass
387.45 g/mol
Exact mass
387.1352 Da
Melting point
205–206 °C
logP
1.28Crippen estimate
Polar surface area
124.4 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4
Stereocentres
R, S, r, Sin SMILES atom order

Identifiers

CAS number
620-61-1
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O=S(=O)(O)O
InChIKey
VJFQPODMEGSXHC-PGQIENJJSA-N
InChI
InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t13-,14+,15+,16-;/m1./s1

Weigh it out

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

Names and synonyms

11 names
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-, sulfate (2:1)
  • 1αH,5αH-Tropan-3α-ol, (-)-tropate (ester), sulfate (2:1) (salt)
  • Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt)
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (αS)-, sulfate (2:1) (salt)
  • Hyoscyamine sulfate (2:1) (salt)
  • Levsinex
  • Levsin sulfate
  • Egazil
  • Hyoscyamine sulfate (2:1)
  • Levsin
  • NuLev

Work with Hyoscyamine sulfate

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

Similar compounds

Atropine sulfate monohydrate5908-99-694 % similar Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-194 % similar (-)-Atropine101-31-585 % similar (±)-Atropine51-55-885 % similar Hyoscyamine hydrobromide306-03-680 % similar Hyoscyamine hydrochloride5934-50-980 % similar (-)-Scopolamine51-34-363 % similar (±)-Homatropine87-00-362 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Atropine sulfate55-48-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook