Bruceine D

C20H26O9CAS 21499-66-1410.42 g/mol

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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

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
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

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