chempirical

Bruceantin

C28H36O11CAS 41451-75-6548.59 g/mol

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Properties

Molecular formula
C28H36O11
Molar mass
548.59 g/mol
Exact mass
548.2258 Da
Melting point
225–226 °C
logP
1.15Crippen 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
41451-75-6
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)C)[C@@H]24
InChIKey
IRQXZTBHNKVIRL-GOTQHHPNSA-N
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

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

Names and synonyms

7 names
  • Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • Picras-3-en-21-oic acid, 15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, [11β,12α,15β(E)]-
  • Picras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
  • 2H-3,11c-(Epoxymethano)phenanthro[10,1-bc]pyran, picras-3-en-21-oic acid deriv.
  • NSC 165563
  • (-)-Bruceantin
  • NCI 165563

Work with Bruceantin

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

Brusatol14907-98-386 % similar Bruceine A25514-31-276 % similar Bruceine D21499-66-131 % similar

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

Elsewhere

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