chempirical

Yunaconitine

C35H49NO11CAS 70578-24-4659.77 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C35H49NO11
Molar mass
659.77 g/mol
Exact mass
659.3306 Da
Melting point
142–144 °C
logP
1.69Crippen estimate
Polar surface area
142.4 Ų
H-bond donors / acceptors
2 / 12
Rotatable bonds
10
Stereocentres
R, R, S, R, S, R, S, S, R, Rin SMILES atom order

Identifiers

CAS number
70578-24-4
SMILES
CCN1C[C@]2(COC)[C@H](O)C[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]1C2OC(=O)c1ccc(OC)cc1
InChIKey
LLEMSCWAKNQHHA-TYPGWQRDSA-N
InChI
InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26?,27+,28-,29?,30?,32+,33+,34-,35?/m1/s1

Weigh it out

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

Names and synonyms

7 names
  • Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,3α,6α,14α,16β)-
  • Vilmorrianine B
  • Isoaconitine
  • 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14-tetrol deriv.
  • Guayewuanine B
  • 3α,13-Dihydroxyforesaconitine
  • Yunnaconitine

Work with Yunaconitine

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

Indaconitine4491-19-488 % similar Crassicauline A79592-91-977 % similar Benzoylaconine466-24-065 % similar Bulleyaconitine A107668-79-163 % similar 3-Acetylaconitine77181-26-163 % similar Mesaconitine2752-64-960 % similar Deoxyaconitine3175-95-954 % similar Benzoylmesaconine63238-67-554 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook