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

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
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

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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 Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-80665-72-150 % similar Mesaconitine2752-64-948 % similar Neoline466-26-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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