chempirical

Benzoylmesaconine

C31H43NO10CAS 63238-67-5589.68 g/mol

Open in Covalent MOL file
ONOOHOOHOOHOOHO
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C31H43NO10
Molar mass
589.68 g/mol
Exact mass
589.2887 Da
logP
-0.31Crippen estimate
Polar surface area
147.4 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
7
Stereocentres
R, R, S, S, R, R, R, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
63238-67-5
SMILES
COC[C@]12CN(C)C3C4[C@H](OC)[C@H]1C3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC
InChIKey
PULWZCUZNRVAHT-DKDANLFQSA-N
InChI
InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,3α,6α,14α,15α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • Mesaconine 14-benzoate
  • 14-O-Benzoylmesaconine
  • 8-Deacetylmesaconitine
  • O8-Deacetylmesaconitine

Work with Benzoylmesaconine

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

Benzoylaconine466-24-085 % similar Mesaconitine2752-64-980 % similar Benzoylhypaconine63238-66-477 % similar Indaconitine4491-19-462 % similar Hypaconitine6900-87-462 % similar 3-Acetylaconitine77181-26-160 % similar Aconine509-20-660 % similar Yunaconitine70578-24-454 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook