(3alpha)-3-Hydroxyolean-12-en-24-oic acid
PubChem CID: 9955724
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | .alpha.-Boswellic acid, SCHEMBL13580261, BZXULBWGROURAF-QKBRWELPSA-N, (3.alpha.)-3-Hydroxyolean-12-en-24-oic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4R,6aR,6bS,8aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZXULBWGROURAF-QKBRWELPSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.377 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.418 |
| Compound Name | (3alpha)-3-Hydroxyolean-12-en-24-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.903908200000002 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,26-,27-,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients