(-)-Hydrastine

C₂₁H₂₁NO₆CAS 118-08-1383.40 g/mol

Open in Covalent MOL file

Ester Tertiary 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 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 3

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

Same formula

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

Elsewhere

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