chempirical

Neoline

C24H39NO6CAS 466-26-2437.58 g/mol

Open in Covalent MOL file
NOOHOHOOOH
AlcoholEtherTertiary amine

Properties

Molecular formula
C24H39NO6
Molar mass
437.58 g/mol
Exact mass
437.2777 Da
Melting point
153–154 °C
logP
0.50Crippen estimate
Polar surface area
91.6 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
5
Stereocentres
S, S, R, R, R, S, S, R, Rin SMILES atom order

Identifiers

CAS number
466-26-2
SMILES
CCN1C[C@]2(COC)CC[C@H](O)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2O
InChIKey
XRARAKHBJHWUHW-RFESQMQVSA-N
InChI
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18?,19+,20-,21?,22+,23-,24?/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,14α,16β)-
  • Bullatine B
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-1,8,14-triol deriv.
  • (1α,6α,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol
  • Dideacetyldelphisine
  • Xuan-wu 3

Work with Neoline

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

Talatisamine20501-56-868 % similar Karakoline39089-30-063 % similar Aconine509-20-644 % similar Deoxyaconitine3175-95-941 % similar Bulleyaconitine A107668-79-140 % similar Crassicauline A79592-91-940 % similar Benzoylaconine466-24-037 % similar Indaconitine4491-19-435 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook