Crassicauline A

C35H49NO10CAS 79592-91-9643.77 g/mol

Open in Covalent MOL file
NOOOOOOOHOOO
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

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
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