1Beta,6Alpha-Dihydroxycostic Acid Ethyl Ester
PubChem CID: 10924365
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| Compound Synonyms | 1beta,6alpha-dihydroxycostic acid ethyl ester, ethyl 2-((1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate, ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate, CHEMBL511166 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIFQGYSWRXETDB-CLBVLKOUSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.911 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.287 |
| Compound Name | 1Beta,6Alpha-Dihydroxycostic Acid Ethyl Ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6297242 |
| Inchi | InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3/t12-,13+,14+,15-,17-/m0/s1 |
| Smiles | CCOC(=O)C(=C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all