3-Acetylaconitine

C36H49NO12CAS 77181-26-1687.78 g/mol

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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

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
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

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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

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