Lappaconitine

C32H44N2O8CAS 32854-75-4584.71 g/mol

Open in Covalent MOL file
NOONHOOHOOOHO
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C32H44N2O8
Molar mass
584.71 g/mol
Exact mass
584.3098 Da
Melting point
226–227 °C
logP
2.87Crippen 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.

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Identifiers

CAS number
32854-75-4
SMILES
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
NWBWCXBPKTTZNQ-LGHJKAGDSA-N
InChI
InChI=1S/C32H44N2O8/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)/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+/m1/s1

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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], (1α,14α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-4,8,9-triol deriv.
  • (+)-Lappaconitine
  • Acetyl-10-deoxysepaconitine
  • Lappacontine

Work with Lappaconitine

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.

Lappaconitine hydrobromide97792-45-5Salt

Similar compounds

Deoxyaconitine3175-95-935 % similar Talatisamine20501-56-835 % similar Crassicauline A79592-91-932 % similar 3-Acetylaconitine77181-26-132 % similar Indaconitine4491-19-431 % similar Benzoylaconine466-24-031 % similar Karakoline39089-30-031 % similar Bulleyaconitine A107668-79-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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