(1S,4S,8R,9R,13S,14R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 127033255
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| Compound Synonyms | CHEMBL3779906 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,8R,9R,13S,14R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URACXFCMOSKOEL-YYOWCGAFSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.842 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.618 |
| Compound Name | (1S,4S,8R,9R,13S,14R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.714376800000001 |
| Inchi | InChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15+,17+,20-,21?/m0/s1 |
| Smiles | CC1(CC[C@H]2C3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@H]5C[C@]4(C(=O)[C@H]5COC)C(=O)O2)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients