chempirical

3-Acetylaconitine

C36H49NO12CAS 77181-26-1687.78 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C36H49NO12
Molar mass
687.78 g/mol
Exact mass
687.3255 Da
Melting point
196–197 °C
logP
1.22Crippen estimate
Polar surface area
159.5 Ų
H-bond donors / acceptors
2 / 13
Rotatable bonds
10
Stereocentres
R, R, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
77181-26-1
SMILES
CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChIKey
RIPYIJVYDYCPKW-ASGNKLEUSA-N
InChI
InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25?,26+,27-,28?,29+,30?,31+,33+,34-,35?,36-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • Aconitine 3-acetate
  • Aconitine 3-monoacetate
  • Flaconitine
  • Aconine 3,8-diacetate 14-benzoate
  • 3-O-Acetylaconitine
  • Monoacetylaconitine

Work with 3-Acetylaconitine

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

Deoxyaconitine3175-95-978 % similar Mesaconitine2752-64-976 % similar Benzoylaconine466-24-071 % similar Indaconitine4491-19-471 % similar Hypaconitine6900-87-468 % similar Yunaconitine70578-24-463 % similar Benzoylmesaconine63238-67-560 % similar Crassicauline A79592-91-954 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook