Betulin diacetate

C34H54O4CAS 1721-69-3526.80 g/mol

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Properties

Molecular formula
C34H54O4
Molar mass
526.80 g/mol
Exact mass
526.4022 Da
Density
0.9635 g/mL (at 28.5 °C)
Melting point
218–218.5 °C
logP
8.14Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
R, S, R, R, R, R, S, R, 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
1721-69-3
SMILES
C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
MIROITGPMGDCGI-MQXQNARFSA-N
InChI
InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1

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Names and synonyms

14 names · show all
  • Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-
  • Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3β)-
  • Lup-20(29)-ene-3β,28-diol, diacetate
  • Lup-20(29)-ene-3,28-diol, diacetate, (3β)-
  • Lup-20(30)-ene-3β,28-diol, diacetate
  • 3,28-Di-O-acetylbetulin
  • Betulin 3,28-diacetate
  • (+)-Betulin diacetate
  • 3,28-Diacetylbetulin
  • Betulinol diacetate
  • NSC 38876
  • 3,28-Diacetoxy-betulin
  • Betulinol biacetate
  • (3β)-3,28-Diacetyloxylup-20(29)-ene

Work with Betulin diacetate

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

Taraxasteryl acetate6426-43-358 % similar Betulin473-98-358 % similar Bevirimat174022-42-557 % similar Lupeol545-47-153 % similar Betulinic acid472-15-152 % similar Betulinicaldehyde13159-28-951 % similar Lupenone1617-70-547 % similar 23-Hydroxybetulinic acid85999-40-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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