[(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
PubChem CID: 5317394
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 10.7 |
| Molecular Formula | C32H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXKDUDYUASKXAY-FQSUSTAMSA-N |
| Fcsp3 | 0.96875 |
| Logs | -7.156 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.608 |
| Compound Name | [(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.342648400000003 |
| Inchi | InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23?,24?,25?,26+,28+,29+,30-,31+,32?/m0/s1 |
| Smiles | C[C@H]1C(CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aster Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bischofia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pericampylus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vaccinium Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients