Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)

C₁₇H₂₇NO₈SCAS 6835-16-1405.46 g/mol

Open in Covalent MOL file

Alcohol Ester Tertiary amine

Properties

Molecular formula: C₁₇H₂₇NO₈S
Molar mass: 405.46 g/mol
Exact mass: 405.1457 Da
Melting point: 206 °C
logP: 0.45Crippen estimate
Polar surface area: 155.9 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 4
Stereocentres: R, S, r, Sin SMILES atom order

Identifiers

CAS number

6835-16-1

SMILES

CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2.O.O=S(=O)(O)O

InChIKey

PVGPXGKNDGTPTD-GANFQJSASA-N

InChI

InChI=1S/C17H23NO3.H2O4S.H2O/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);1H2/t13-,14+,15+,16-;;/m1../s1

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Names and synonyms

2 names

1αH-Tropan-3α-ol, (-)-tropate (ester), sulfate (2:1), dihydrate
Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-, sulfate (2:1) (salt), dihydrate

Work with Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)

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 sulfate55-48-194 % similar Hyoscyamine sulfate620-61-194 % similar (-)-Atropine101-31-580 % similar (±)-Atropine51-55-880 % similar Hyoscyamine hydrobromide306-03-676 % similar Hyoscyamine hydrochloride5934-50-976 % similar Hyoscine hydrobromide trihydrate6533-68-261 % similar (-)-Scopolamine51-34-359 % similar

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

Same formula

Atropine sulfate monohydrate5908-99-6

Elsewhere

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