chempirical

Karakoline

C22H35NO4CAS 39089-30-0377.53 g/mol

Open in Covalent MOL file
NOHOHHOO
AlcoholEtherTertiary amine

Properties

Molecular formula
C22H35NO4
Molar mass
377.53 g/mol
Exact mass
377.2566 Da
Melting point
185–186 °C
logP
1.25Crippen estimate
Polar surface area
73.2 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Stereocentres
R, S, R, R, S, S, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
39089-30-0
SMILES
CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
InChIKey
HKQZUYOVMYOFIT-ZPHHXVHGSA-N
InChI
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1α,14α,16β)-
  • Carmicheline
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-1,8,14-triol deriv.
  • (1α,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol
  • Karacoline
  • Carmichaeline

Work with Karakoline

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

Talatisamine20501-56-865 % similar Neoline466-26-263 % similar 12-Epinapelline110064-71-644 % similar Songorine509-24-043 % similar Aconine509-20-636 % similar Denudatine26166-37-033 % similar Lappaconitine32854-75-431 % similar Lappaconitine hydrobromide97792-45-530 % similar

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

Same formula

P-Nitrophenyl palmitate1492-30-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook