(-)-Hydrastine

C21H21NO6CAS 118-08-1383.40 g/mol

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AcetalEsterEtherLactoneTertiary amine

Properties

Molecular formula
C21H21NO6
Molar mass
383.40 g/mol
Exact mass
383.1369 Da
Melting point
132 °C
logP
2.87Crippen estimate
Polar surface area
66.5 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
3
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
118-08-1
SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChIKey
JZUTXVTYJDCMDU-MOPGFXCFSA-N
InChI
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)-
  • Hydrastine
  • 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-
  • 1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone deriv.
  • (3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone
  • β-Hydrastine
  • (-)-β-Hydrastine
  • l-Hydrastine
  • (1R,9S)-β-Hydrastine

Work with (-)-Hydrastine

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

Bicuculline485-49-484 % similar Noscapine128-62-182 % similar Noscapine hydrochloride912-60-778 % similar Canadine522-97-448 % similar (+)-Cepharanthine481-49-243 % similar Allocryptopine485-91-642 % similar Dicentrine517-66-842 % similar Corydaline518-69-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methyl hydrogen N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-glutamate145038-50-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook