chempirical

Deoxyaconitine

C34H47NO10CAS 3175-95-9629.75 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C34H47NO10
Molar mass
629.75 g/mol
Exact mass
629.3200 Da
Melting point
173–176 °C
logP
1.68Crippen estimate
Polar surface area
133.2 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
9
Stereocentres
S, S, R, R, 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. Search the SDS library

Identifiers

CAS number
3175-95-9
SMILES
CCN1C[C@]2(COC)CC[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
PHASMOUKYDUAOZ-QTGXHVQRSA-N
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28?,29+,31+,32-,33?,34-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • Aconitane-8,13,14,15-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)-
  • 3-Deoxyaconitine

Work with Deoxyaconitine

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

Hypaconitine6900-87-485 % similar 3-Acetylaconitine77181-26-178 % similar Crassicauline A79592-91-969 % similar Mesaconitine2752-64-968 % similar Benzoylhypaconine63238-66-467 % similar Benzoylaconine466-24-062 % similar Bulleyaconitine A107668-79-159 % similar Yunaconitine70578-24-454 % similar

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

Same formula

Indaconitine4491-19-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook