Hypaconitine

C33H45NO10CAS 6900-87-4615.72 g/mol

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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

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
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

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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

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