(3S,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3,7-dicarboxylic acid
PubChem CID: 163194740
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3,7-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFCHCPCDNUGZTB-SDAKGLNRSA-N |
| Fcsp3 | 0.8947368421052632 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3S,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3,7-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9483528 |
| Inchi | InChI=1S/C19H30O5/c1-16-8-5-9-17(2,14(20)21)12(16)6-10-18(3)13(16)7-11-19(4,24-18)15(22)23/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,23)/t12-,13-,16+,17-,18-,19+/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@@](O3)(C)C(=O)O)C)(C)C(=O)O |
| 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