chempirical

Benzoylhypaconine

C31H43NO9CAS 63238-66-4573.68 g/mol

Open in Covalent MOL file
OOOHOOHOOHOON
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C31H43NO9
Molar mass
573.68 g/mol
Exact mass
573.2938 Da
logP
0.72Crippen estimate
Polar surface area
127.2 Ų
H-bond donors / acceptors
3 / 10
Rotatable bonds
7
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
63238-66-4
SMILES
COC[C@@]12CC[C@H](OC)C34C(C([C@H](OC)[C@@H]31)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1C3OC(=O)c1ccccc1)N(C)C2
InChIKey
MDFCJNFOINXVSU-ANXTVRNHSA-N
InChI
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 14-benzoate, (1α,6α,14α,15α,16β)-
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14,15-tetrol deriv.
  • 3-Deoxymesaconine 14-benzoate
  • 14-O-Benzoylhypaconine
  • Hypaconine 14-benzoate
  • Benzoylhypacoitine

Work with Benzoylhypaconine

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

Hypaconitine6900-87-480 % similar Benzoylmesaconine63238-67-577 % similar Deoxyaconitine3175-95-967 % similar Benzoylaconine466-24-066 % similar Mesaconitine2752-64-962 % similar 3-Acetylaconitine77181-26-153 % similar Crassicauline A79592-91-952 % similar Indaconitine4491-19-447 % similar

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

Elsewhere

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