(2R,4aS,6aR,6aS,14aR,14bR)-11-hydroxy-10-methoxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione
PubChem CID: 44559913
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| Compound Synonyms | CHEMBL508765 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aR,14bR)-11-hydroxy-10-methoxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNCQRNXEJJHZRF-VKWRXLKKSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -5.298 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.744 |
| Compound Name | (2R,4aS,6aR,6aS,14aR,14bR)-11-hydroxy-10-methoxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.702883254545456 |
| Inchi | InChI=1S/C29H38O4/c1-16-12-22-26(3,15-21(16)32)8-10-29(6)23-14-19(30)24-17(2)25(33-7)20(31)13-18(24)27(23,4)9-11-28(22,29)5/h13-14,16,22,31H,8-12,15H2,1-7H3/t16-,22-,26+,27+,28-,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@@]2(CC[C@@]4(C3=CC(=O)C5=C(C(=C(C=C54)O)OC)C)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Source_db:cmaup_ingredients