chempirical

Bulleyaconitine A

C35H49NO9CAS 107668-79-1627.78 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherKetoneTertiary amine

Properties

Molecular formula
C35H49NO9
Molar mass
627.78 g/mol
Exact mass
627.3407 Da
logP
2.99Crippen estimate
Polar surface area
113.0 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
10
Stereocentres
S, S, R, R, R, 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. Search the SDS library

Identifiers

CAS number
107668-79-1
SMILES
CCN1C[C@]2(COC)CC[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]1C2C(=O)c1ccc(OC)cc1
InChIKey
YRECILNLFWZVRM-QNLMAQMSSA-N
InChI
InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26?,27?,29+,30-,31?,32+,33+,34-,35?/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • Methanone, [(1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, methanone deriv.
  • Aconitane, methanone deriv.
  • [(1α,6α,14α,16β)-8-(Acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)methanone

Work with Bulleyaconitine A

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

Crassicauline A79592-91-983 % similar Yunaconitine70578-24-463 % similar Deoxyaconitine3175-95-959 % similar Indaconitine4491-19-455 % similar Hypaconitine6900-87-449 % similar 3-Acetylaconitine77181-26-145 % similar Benzoylhypaconine63238-66-444 % similar Neoline466-26-240 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook