chempirical

Mitraphylline

C21H24N2O4CAS 509-80-8368.43 g/mol

Open in Covalent MOL file
OOONONH
AlkeneEsterEtherTertiary amine

Properties

Molecular formula
C21H24N2O4
Molar mass
368.43 g/mol
Exact mass
368.1736 Da
Melting point
258–267 °C
logP
2.71Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1
Stereocentres
S, R, R, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 2 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
509-80-8
SMILES
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(O)=Nc5ccccc54)[C@@H]3C[C@H]12
InChIKey
JMIAZDVHNCCPDM-DAFCLMLCSA-N
InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1

Weigh it out

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

Names and synonyms

7 names
  • Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, (1′S,3R,4′aS,5′aS,10′aR)-
  • Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19α)-
  • Rubradinine
  • Rubradinin
  • Mitraphyllin
  • Ajmalicine oxindole B
  • Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, [1′S-(1′α,4′aα,5′aα,6′β,10′aβ)]-

Work with Mitraphylline

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

Isocorynoxeine51014-29-071 % similar Corynoxeine630-94-471 % similar 7-Isorhyncophylline6859-01-469 % similar Corynoxine6877-32-369 % similar Rhynchophylline76-66-469 % similar Ajmalicine483-04-548 % similar Tetrahydroalstonine6474-90-448 % similar Perakine4382-56-333 % similar

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

Same formula

Fmoc-lys-oh105047-45-8 N′-Fmoc-L-lysine84624-28-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia