chempirical

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

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