Yunaconitine

C35H49NO11CAS 70578-24-4659.77 g/mol

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NOHOOOOOOOHOOO
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

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
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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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