ethyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID: 101682287
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | ethyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKQZXBSVYRXUOV-MMOXWZNWSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.935 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.172 |
| Compound Name | ethyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.184775600000002 |
| Inchi | InChI=1S/C31H50O3/c1-8-34-26(33)31-16-11-21-20(22(31)19-27(2,3)17-18-31)9-10-24-29(21,6)14-12-23-28(4,5)25(32)13-15-30(23,24)7/h22-25,32H,8-19H2,1-7H3/t22-,23-,24-,25-,29-,30-,31+/m0/s1 |
| Smiles | CCOC(=O)[C@@]12CCC3=C([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisopappus Pinnatifidus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caralluma Stalagmifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euthamia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ficus Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients