Sandaracopimaradiene-1alpha,9alpha-diol
PubChem CID: 15484332
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| Compound Synonyms | sandaracopimaradiene-1alpha,9alpha-diol, CHEMBL3945698, CHEBI:69179, Q27137519, (4S,4aR,4bR,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,4aR,4bR,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSRIQLOVXVWUAB-FLFBIERCSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.88 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.441 |
| Compound Name | Sandaracopimaradiene-1alpha,9alpha-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.213238799999999 |
| Inchi | InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)10-9-16(21)19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C(=C1)CC[C@@H]3[C@@]2([C@H](CCC3(C)C)O)C)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients