chempirical

Lappaconitine hydrobromide

C32H45BrN2O8CAS 97792-45-5665.62 g/mol

Open in Covalent MOL file
HBrNOONHOOHOOOHO
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C32H45BrN2O8
Molar mass
665.62 g/mol
Exact mass
664.2359 Da
Melting point
223–226 °C (decomposes)
logP
3.45Crippen estimate
Polar surface area
130.3 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
7
Stereocentres
S, S, R, S, S, R, S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
97792-45-5
SMILES
Br.CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC
InChIKey
CFFYROOPXPKMEQ-OZYFLGRMSA-N
InChI
InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+;/m1./s1

Weigh it out

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

Names and synonyms

5 names
  • Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-[2-(acetylamino)benzoate], hydrobromide (1:1), (1α,14α,16β)-
  • Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-[2-(acetylamino)benzoate], monohydrobromide, (1α,14α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-4,8,9-triol deriv.
  • Allapinine
  • Allafort

Work with Lappaconitine hydrobromide

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

Lappaconitine32854-75-497 % similar Deoxyaconitine3175-95-934 % similar Talatisamine20501-56-834 % similar Crassicauline A79592-91-932 % similar 3-Acetylaconitine77181-26-131 % similar Indaconitine4491-19-431 % similar Benzoylaconine466-24-030 % similar Karakoline39089-30-030 % similar

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

Elsewhere

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