chempirical

Indaconitine

C34H47NO10CAS 4491-19-4629.75 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
193–195 °C
logP
1.68Crippen estimate
Polar surface area
133.2 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
9
Stereocentres
R, R, S, R, S, R, S, S, 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
4491-19-4
SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1
InChIKey
PHDZNMWTZQPAEW-LXEXWYGISA-N
InChI
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/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

5 names
  • Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6α,14α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14-tetrol deriv.
  • Acetylbenzoylpseudoaconine
  • Acetylbenzoylpseudaconine
  • 15-Deoxyaconitine

Work with Indaconitine

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

Yunaconitine70578-24-488 % similar Benzoylaconine466-24-074 % similar 3-Acetylaconitine77181-26-171 % similar Mesaconitine2752-64-968 % similar Crassicauline A79592-91-967 % similar Benzoylmesaconine63238-67-562 % similar Bulleyaconitine A107668-79-155 % similar Aconine509-20-654 % similar

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

Same formula

Deoxyaconitine3175-95-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook