(1R,4aS,5R,6R,8aR)-6-acetyloxy-5-(2-carboxyethyl)-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 163185743
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,5R,6R,8aR)-6-acetyloxy-5-(2-carboxyethyl)-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZPCMTCOECGYQW-GFPCFBFFSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.608 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.863 |
| Compound Name | (1R,4aS,5R,6R,8aR)-6-acetyloxy-5-(2-carboxyethyl)-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5189466000000005 |
| Inchi | InChI=1S/C19H30O6/c1-12(20)25-19(4)11-8-13-17(2,14(19)6-7-15(21)22)9-5-10-18(13,3)16(23)24/h13-14H,5-11H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,17+,18-,19-/m1/s1 |
| Smiles | CC(=O)O[C@@]1(CC[C@@H]2[C@@]([C@H]1CCC(=O)O)(CCC[C@@]2(C)C(=O)O)C)C |
| Nring | 2.0 |
| 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