(3S,4aR,6aR,7R,10aS,10bR)-3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
PubChem CID: 162925356
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4aR,6aR,7R,10aS,10bR)-3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIOJOCARQQZEDG-PGTOZNMBSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.995 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.39 |
| Compound Name | (3S,4aR,6aR,7R,10aS,10bR)-3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9252202000000005 |
| Inchi | InChI=1S/C20H32O5/c1-17(12-15(21)22)10-6-14-18(2)8-5-9-19(3,16(23)24)13(18)7-11-20(14,4)25-17/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,17+,18+,19-,20-/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)O)C)CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryum Weigelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Cornuti (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Palaestina (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Walsura Chrysogyne (Plant) Rel Props:Source_db:cmaup_ingredients