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

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
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

Aconitane-1,8,14,15-tetrol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)- , (1alpha,6alpha,14alpha,15alpha,16beta)-80665-72-171 % similar 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook