Betulin diacetate

C₃₄H₅₄O₄CAS 1721-69-3526.80 g/mol

Open in Covalent MOL file

Alkene Ester

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 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4
Stereocentres: R, S, R, R, R, R, S, R, R, Rin SMILES atom order

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

Weigh it out

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

Names and synonyms

13 names · show all

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 (+)-Betulonic acid4481-62-345 % similar

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

Elsewhere

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