Mesaconitine

C33H45NO11CAS 2752-64-9631.72 g/mol

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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

Hazards

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

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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

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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

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