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

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
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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Lappaconitine32854-75-4Free base

Similar compounds

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 Bulleyaconitine A107668-79-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook