chempirical

Crassicauline A

C35H49NO10CAS 79592-91-9643.77 g/mol

Open in Covalent MOL file
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AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C35H49NO10
Molar mass
643.77 g/mol
Exact mass
643.3356 Da
Melting point
162.5–164.5 °C
logP
2.72Crippen estimate
Polar surface area
122.2 Ų
H-bond donors / acceptors
1 / 11
Rotatable bonds
10
Stereocentres
S, S, R, R, R, S, S, R, Rin SMILES atom order

Identifiers

CAS number
79592-91-9
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]1C2OC(=O)c1ccc(OC)cc1
InChIKey
GAZDXIGXYWVWQX-MIOGPJTISA-N
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,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

5 names
  • Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1α,6α,14α,16β)-
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,13,14-triol deriv.
  • Crassicauline I
  • 3-Deoxyyunaconitine
  • Crassicaulin A

Work with Crassicauline 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

Bulleyaconitine A107668-79-183 % similar Yunaconitine70578-24-477 % similar Deoxyaconitine3175-95-969 % similar Indaconitine4491-19-467 % similar Hypaconitine6900-87-458 % similar 3-Acetylaconitine77181-26-154 % similar Benzoylhypaconine63238-66-452 % similar Benzoylaconine466-24-048 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook