Bruceine A

C26H34O11CAS 25514-31-2522.55 g/mol

Open in Covalent MOL file
OOOOHHOOOHOOOO
AlcoholAlkeneEsterEtherKetoneLactone

Properties

Molecular formula
C26H34O11
Molar mass
522.55 g/mol
Exact mass
522.2101 Da
logP
0.60Crippen estimate
Polar surface area
165.9 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
4
Stereocentres
S, R, R, R, S, S, R, R, R, Sin 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
25514-31-2
SMILES
COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
InChIKey
LPZSTPCYWWRQFU-VILODJCFSA-N
InChI
InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • 2H-3,11Cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-3α(1H)-carboxylic acid, 3a,4,5,6aβ,7,7aα,10,11,11a,11bα-decahydro-1β,2α,4β,9-tetrahydroxy-8,11aβ-dimethyl-5,10-dioxo-, methyl ester, 4-isovalerate
  • Dihydrobrusatol
  • NSC 310616

Work with Bruceine 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

Brusatol14907-98-378 % similar Bruceantin41451-75-676 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook