(6aS,6bS,8aS,11R,12aR,14aS)-3-hydroxy-6a,6b,8a,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione
PubChem CID: 163034398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aS,6bS,8aS,11R,12aR,14aS)-3-hydroxy-6a,6b,8a,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C27H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLSRVRBFPQIONB-JGYGTRFNSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.732 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.18 |
| Compound Name | (6aS,6bS,8aS,11R,12aR,14aS)-3-hydroxy-6a,6b,8a,11,14a-pentamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.819409200000003 |
| Inchi | InChI=1S/C27H34O3/c1-16-12-23-24(2,15-21(16)30)8-10-26(4)22-7-6-17-13-19(28)20(29)14-18(17)25(22,3)9-11-27(23,26)5/h6-7,13-14,16,23,28H,8-12,15H2,1-5H3/t16-,23-,24+,25+,26-,27+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5)O)C)C)C)(CC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients