| Synonyms |
Betulin 3,28-diacetate; (3β)-Lup-20(29)-ene-3,28-diol 3,28-diacetate; (3β)-Lup-20(29)-ene-3,28-diol diacetate; Lup-20(29)-ene-3β,28-diol diacetate; (+)-Betulin diacetate; (3β)-3,28-Diacetyloxylup-20(29)-ene; 3,28-Di-O-acetylbetulin; 3,28-Diacetoxy-betulin; 3,28-Diacetylbetulin; Betulinol biacetate; NSC 38876 |
| IUPAC Name |
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Molecular Weight |
526.79 |
| Molecular Formula |
C34H54O4 |
| Canonical SMILES |
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)C |
| 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 |
| InChIKey |
MIROITGPMGDCGI-MQXQNARFSA-N |
| Boiling Point |
548.1±23.0°C (Predicted) |
| Melting Point |
221-223°C |
| Flash Point |
258.0±21.0 °C |
| Purity |
95% |
| Density |
1.06±0.1 g/cm3 at 20°C, 760 Torr |
| Solubility |
Soluble in DMSO, Ethanol |
| Appearance |
White to Off-white Powder |
| Storage |
Store at 2-8°C, protect from light |
| Complexity |
998 |
| Exact Mass |
526.40221020 |
| Index Of Refraction |
1.526 |
| PSA |
52.60000 |
| Target |
HIV |
| Vapor Pressure |
0.0±1.5 mmHg at 25°C |
| XLogP3-AA |
9.4 |
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