24-Methylenecycloartane-3beta,26-diol
PubChem CID: 14314544
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| Compound Synonyms | 24-Methylenecycloartane-3beta,26-diol, (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol, 17020-27-8, CHEMBL3892794 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONNNLYSDSXGHFE-FOFJNXILSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -5.604 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.18 |
| Compound Name | 24-Methylenecycloartane-3beta,26-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.996281000000001 |
| Inchi | InChI=1S/C31H52O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-26,32-33H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients