3beta,16alpha-Dihydroxyurs-12-ene
(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
Also Known As: Brein|Urs-12-ene-3,16-diol|3beta,16alpha-Dihydroxyurs-12-ene|Urs-12-ene-3beta,16alpha-diol|(3beta,16alpha)-Urs-12-ene-3,16-diol|(3|A,16|A)-Urs-12-ene-3,16-diol|(3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol|(3S,4AR,6AR,6BS,8R,8AS,11R,12S,12AS,14AR,14BR)-4,4,6A,6B,8A,11,12,14B-OCTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICENE-3,8-DIOL
| Molecular Formula | C30H50O2 |
|---|---|
| Molecular Weight | 442.38107 g/mol |
| LogP | 7.5 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 442.38107 |
| Monoisotopic Mass | 442.38107 |
| Heavy Atoms | 32 |
| Complexity | 814.0 |
Chemical Identifiers
| CAS Number | 31575-82-3 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C |
| InChIKey | VJFLMYRRJUWADI-DBHRHCOISA-N |
Product Overview
3beta,16alpha-Dihydroxyurs-12-ene (CAS 31575-82-3), with molecular formula C30H50O2 and molecular weight 442.38107 g/mol. IUPAC: (3S,4aR,6aR,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol.
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