chempirical

Benzoylaconine

C32H45NO10CAS 466-24-0603.71 g/mol

Open in Covalent MOL file
NOHOOOHOOHOOHOO
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C32H45NO10
Molar mass
603.71 g/mol
Exact mass
603.3043 Da
logP
0.08Crippen estimate
Polar surface area
147.4 Ų
H-bond donors / acceptors
4 / 11
Rotatable bonds
8
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. Search the SDS library

Identifiers

CAS number
466-24-0
SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChIKey
DHJXZSFKLJCHLH-ZAQOXDNJSA-N
InChI
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,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

9 names
  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-benzoate, (1α,3α,6α,14α,15α,16β)-
  • Picraconitine
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • Benzaconine
  • Isaconitine
  • Pikraconitin
  • 14-Benzoylaconine
  • 14-O-Benzoylaconine
  • Aconine 14-benzoate

Work with Benzoylaconine

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

Benzoylmesaconine63238-67-585 % similar Indaconitine4491-19-474 % similar Aconine509-20-673 % similar 3-Acetylaconitine77181-26-171 % similar Mesaconitine2752-64-968 % similar Benzoylhypaconine63238-66-466 % similar Yunaconitine70578-24-465 % similar Deoxyaconitine3175-95-962 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook