Brusatol

C26H32O11CAS 14907-98-3520.53 g/mol

Open in Covalent MOL file
OOOOHOHOOHOOOO
AlcoholAlkeneEsterEtherKetoneLactone

Properties

Molecular formula
C26H32O11
Molar mass
520.53 g/mol
Exact mass
520.1945 Da
logP
0.52Crippen estimate
Polar surface area
165.9 Ų
H-bond donors / acceptors
3 / 11
Rotatable bonds
3
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
14907-98-3
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)C=C(C)C)[C@@H]24
InChIKey
ZZZYHIMVKOHVIH-VILODJCFSA-N
InChI
InChI=1S/C26H32O11/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/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C26H33O11 521.2017
[M + Na]+
[M + Na]+ Calcd for C26H32NaO11 543.1837
[M − H]−
[M − H]− Calcd for C26H31O11 519.1872
Elemental analysis
Anal. Calcd for C26H32O11: C, 59.99; H, 6.20.

Weigh it out

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

Names and synonyms

7 names
  • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • 2H-3,11Cβ-(Epoxymethano)phenanthro[10,1-bc]pyran-3α(3aβH)-carboxylic acid, 1,4,5,6aβ,7,7aα,10,11,11a,11bα-decahydro-1β,2α,4β,9-tetrahydroxy-8,11aβ-dimethyl-5,10-dioxo-, methyl ester, 4-(3-methylcrotonate)
  • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • Crotonic acid, 3-methyl-, 4-ester with methyl 1,4,5,6aβ,7,7aα,10,11,11a,11bα-decahydro-1β,2α,4β,9-tetrahydroxy-8,11aβ-dimethyl-5,10-dioxo-2H-3,11cβ-(epoxymethano)phenanthro[10,1-bc]pyran-3α(3aβH)-carboxylate
  • Yatansin
  • (+)-Brusatol
  • NSC 172924

Work with Brusatol

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

Bruceantin41451-75-686 % similar Bruceine A25514-31-278 % similar Bruceine D21499-66-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Piresil-4-O-beta-D-glucopyraside69251-96-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook