chempirical

Corynoxine

C22H28N2O4CAS 6877-32-3384.48 g/mol

Open in Covalent MOL file
NOHNOOO
AlkeneEsterEtherTertiary amine

Properties

Molecular formula
C22H28N2O4
Molar mass
384.48 g/mol
Exact mass
384.2049 Da
Melting point
166–168 °C
logP
3.35Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
S, S, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

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

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
6877-32-3
SMILES
CC[C@@H]1CN2CC[C@@]3(C(O)=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=COC)C(=O)OC
InChIKey
DAXYUDFNWXHGBE-NRAMRBJXSA-N
InChI
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, (αE,1′S,6′S,7′S,8′aS)-
  • Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (16E)-
  • Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, [1′S-[1′α,6′β,7′β(E),8′aα]]-

Work with Corynoxine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Rhynchophylline76-66-4Diastereomer 7-Isorhyncophylline6859-01-4Diastereomer

Similar compounds

Isocorynoxeine51014-29-077 % similar Corynoxeine630-94-477 % similar Mitraphylline509-80-869 % similar (-)-Mitragynine4098-40-244 % similar Hirsuteine35467-43-735 % similar Tabersonine4429-63-433 % similar Geissoschizine methyl ether60314-89-832 % similar Ajmalicine483-04-531 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook