(6aS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,7,8a,11,14a-hexamethyl-6a,8,9,11,12,12a,13,14-octahydropicene-2,6,10-trione
PubChem CID: 53323497
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| Compound Synonyms | CHEMBL1651338 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,7,8a,11,14a-hexamethyl-6a,8,9,11,12,12a,13,14-octahydropicene-2,6,10-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C28H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUSKWXDBHNQVEL-JXZITWAVSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.789 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.642 |
| Compound Name | (6aS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,7,8a,11,14a-hexamethyl-6a,8,9,11,12,12a,13,14-octahydropicene-2,6,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.651171200000001 |
| Inchi | InChI=1S/C28H34O4/c1-14-9-22-26(4,13-21(14)31)12-15(2)23-24-19(29)10-17-16(3)25(32)20(30)11-18(17)27(24,5)7-8-28(22,23)6/h10-11,14,22,24,32H,7-9,12-13H2,1-6H3/t14-,22-,24?,26+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@]3(CC[C@@]4(C(C3=C(C[C@]2(CC1=O)C)C)C(=O)C=C5C4=CC(=O)C(=C5C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all