chempirical

Hypaconitine

C33H45NO10CAS 6900-87-4615.72 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C33H45NO10
Molar mass
615.72 g/mol
Exact mass
615.3043 Da
Melting point
197–198 °C (decomposes)
logP
1.29Crippen estimate
Polar surface area
133.2 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
8
Stereocentres
S, S, R, R, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
6900-87-4
SMILES
COC[C@@]12CC[C@H](OC)C34C(C([C@H](OC)[C@@H]31)[C@@]1(OC(C)=O)[C@@H](O)[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1C3OC(=O)c1ccccc1)N(C)C2
InChIKey
FIDOCHXHMJHKRW-QATGAOOISA-N
InChI
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/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, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,6α,14α,15α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14,15-tetrol deriv.

Work with Hypaconitine

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

Deoxyaconitine3175-95-985 % similar Benzoylhypaconine63238-66-480 % similar Mesaconitine2752-64-979 % similar 3-Acetylaconitine77181-26-168 % similar Benzoylmesaconine63238-67-562 % similar Crassicauline A79592-91-958 % similar Benzoylaconine466-24-053 % similar Indaconitine4491-19-453 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook