chempirical

Aconine

C25H41NO9CAS 509-20-6499.60 g/mol

Open in Covalent MOL file
NOHOOOHOOHOOHOH
AlcoholEtherTertiary amine

Properties

Molecular formula
C25H41NO9
Molar mass
499.60 g/mol
Exact mass
499.2781 Da
Melting point
132 °C
logP
-1.79Crippen estimate
Polar surface area
141.3 Ų
H-bond donors / acceptors
5 / 10
Rotatable bonds
6
Stereocentres
R, R, S, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
509-20-6
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]1C2O
InChIKey
SQMGCPHFHQGPIF-IULQPODNSA-N
InChI
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18?,19?,20+,21+,22+,23-,24?,25-/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, (1α,3α,6α,14α,15α,16β)-
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
  • (1α,3α,6α,14α,15α,16β)-20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol
  • Jesaconine

Work with Aconine

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

Benzoylaconine466-24-073 % similar Benzoylmesaconine63238-67-560 % similar Indaconitine4491-19-454 % similar Yunaconitine70578-24-453 % similar 3-Acetylaconitine77181-26-151 % similar Mesaconitine2752-64-948 % similar Neoline466-26-244 % similar Benzoylhypaconine63238-66-443 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook