(1S,4R,6R,7S,8S,11S,12S,13S)-6,8,17-trihydroxy-8,16-dimethyl-14,19-dioxahexacyclo[11.2.2.14,7.19,12.01,11.04,10]nonadec-9-en-15-one
PubChem CID: 155555698
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| Compound Synonyms | CHEMBL4554070 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,6R,7S,8S,11S,12S,13S)-6,8,17-trihydroxy-8,16-dimethyl-14,19-dioxahexacyclo[11.2.2.14,7.19,12.01,11.04,10]nonadec-9-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYXBQUCNPPRNAE-HYBVOBSISA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.212 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.529 |
| Compound Name | (1S,4R,6R,7S,8S,11S,12S,13S)-6,8,17-trihydroxy-8,16-dimethyl-14,19-dioxahexacyclo[11.2.2.14,7.19,12.01,11.04,10]nonadec-9-en-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1747490000000003 |
| Inchi | InChI=1S/C19H24O6/c1-7-13(21)14-8-5-9-12-11(8)19(7,16(22)24-14)4-3-18(12)6-10(20)15(25-18)17(9,2)23/h7-8,10-11,13-15,20-21,23H,3-6H2,1-2H3/t7?,8-,10+,11-,13?,14-,15-,17-,18+,19+/m0/s1 |
| Smiles | CC1C([C@@H]2[C@H]3CC4=C5[C@H]3[C@]1(CC[C@@]56C[C@H]([C@@H]([C@@]4(C)O)O6)O)C(=O)O2)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients