chempirical

Tetrahydroalstonine

C21H24N2O3CAS 6474-90-4352.43 g/mol

Open in Covalent MOL file
OOONNH
AlkeneEsterEtherTertiary amine

Properties

Molecular formula
C21H24N2O3
Molar mass
352.43 g/mol
Exact mass
352.1787 Da
Melting point
230–231 °C
logP
3.18Crippen estimate
Polar surface area
54.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
6474-90-4
SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey
GRTOGORTSDXSFK-DLLGKBFGSA-N
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Alstonine, 3,4,5,6-tetrahydro-, (3α)-
  • (-)-Tetrahydroalstonine
  • Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19α,20α)-
  • Alstonine, 3,4,5,6-tetrahydro-
  • (3α)-3,4,5,6-Tetrahydroalstonine
  • 4H-Indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylic acid, 4a,5,7,8,13,13b,14,14a-octahydro-4-methyl-, methyl ester, (4S,4aS,13bS,14aS)-
  • NSC 72115

Work with Tetrahydroalstonine

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

Hirsuteine35467-43-769 % similar Geissoschizine methyl ether60314-89-857 % similar Yohimbine146-48-552 % similar (-)-Mitragynine4098-40-252 % similar Rauwolscine hydrochloride6211-32-150 % similar Yohimbine hydrochloride65-19-050 % similar Mitraphylline509-80-848 % similar Deserpidine131-01-142 % similar

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

Same formula

Ajmalicine483-04-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook