chempirical

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

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

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], (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

Similar compounds

Lappaconitine hydrobromide97792-45-597 % similar 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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook