chempirical

Mesaconitine

C33H45NO11CAS 2752-64-9631.72 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C33H45NO11
Molar mass
631.72 g/mol
Exact mass
631.2993 Da
Melting point
208–209 °C
logP
0.26Crippen estimate
Polar surface area
153.4 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
8
Stereocentres
R, R, S, S, R, R, R, R, R, S, Sin SMILES atom order

Identifiers

CAS number
2752-64-9
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(OC(C)=O)[C@@H](O)[C@@H]2OC
InChIKey
XUHJBXVYNBQQBD-FGYCYYLYSA-N
InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 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.
  • NSC 77210

Work with Mesaconitine

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

Benzoylmesaconine63238-67-580 % similar Hypaconitine6900-87-479 % similar 3-Acetylaconitine77181-26-176 % similar Benzoylaconine466-24-068 % similar Deoxyaconitine3175-95-968 % similar Indaconitine4491-19-468 % similar Benzoylhypaconine63238-66-462 % similar Yunaconitine70578-24-460 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook