chempirical

Ponicidin

C20H26O6CAS 52617-37-5362.42 g/mol

Open in Covalent MOL file
OOOOHOHHO
AcetalAlcoholAlkeneEtherKetone

Properties

Molecular formula
C20H26O6
Molar mass
362.42 g/mol
Exact mass
362.1729 Da
Melting point
239–242 °C
logP
0.74Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
0
Stereocentres
R, S, S, S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
52617-37-5
SMILES
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@H](O)C52[C@@H]3CC[C@@H]14
InChIKey
WHRDRHNMTIXZNY-AMOJAPPFSA-N
InChI
InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18?,19-,20+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Kaur-16-en-15-one, 7,20:14,20-diepoxy-1,6,7-trihydroxy-, (1α,6β,7α,14S,20S)-
  • 4,1,5,8-[1]Propanyl[3]ylidyne-1H,6aH,8H-oxocino[3,2-j][2]benzopyran, kaur-16-en-15-one deriv.
  • (1α,6β,7α,14S,20S)-7,20:14,20-Diepoxy-1,6,7-trihydroxykaur-16-en-15-one
  • Rubescensin B
  • Rubescensine B

Work with Ponicidin

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

Oridonin28957-04-257 % similar (7α,14R)-14-(Acetyloxy)-7-hydroxykaur-16-ene-3,15-dione80508-81-234 % similar

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

Same formula

Secoisolariciresinol29388-59-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook