chempirical

Bruceine D

C20H26O9CAS 21499-66-1410.42 g/mol

Open in Covalent MOL file
OHOHOHOOOOOHHO
AlcoholAlkeneEsterEtherKetoneLactone

Properties

Molecular formula
C20H26O9
Molar mass
410.42 g/mol
Exact mass
410.1577 Da
Melting point
285–290 °C
logP
-1.95Crippen estimate
Polar surface area
153.8 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
0
Stereocentres
S, S, R, R, S, R, R, R, S, R, Rin SMILES atom order

Identifiers

CAS number
21499-66-1
SMILES
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O
InChIKey
JBDMZGKDLMGOFR-KQSRGDCESA-N
InChI
InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12,14,15-pentahydroxy-, (1β,11β,12α,15β)-
  • 5H-3,11Cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-5,10(6aβH)-dione, 1,2,3,3a,4,7,7aα,11,11a,11bα-decahydro-1β,2α,3aβ,4β,11β-pentahydroxy-3α,8,11aβ-trimethyl-, (-)-
  • (1β,11β,12α,15β)-13,20-Epoxy-1,11,12,14,15-pentahydroxypicras-3-ene-2,16-dione
  • NSC 318801
  • Brucein D
  • 20-Deoxyyadanziolide A

Work with Bruceine D

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

Eurycomanone84633-29-456 % similar Ailanthone981-15-744 % similar Bruceantin41451-75-631 % similar Brusatol14907-98-330 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook