(6aR,6bS,8aS,12aR,14aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
PubChem CID: 162900423
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aR,6bS,8aS,12aR,14aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C28H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLMDVQMCMIGPEK-XBECTBFPSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.315 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.302 |
| Compound Name | (6aR,6bS,8aS,12aR,14aS)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1851828000000015 |
| Inchi | InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28-/m1/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@@]3(C4=CC=C5C(=C(C(=O)C=C5[C@]4(CC[C@@]3([C@@H]2C1)C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pamirensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Beaumontia Brevituba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Hololeuca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coleus Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Iryanthera Juruensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mandragora Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rohdea Wattii (Plant) Rel Props:Source_db:cmaup_ingredients