(4S,7R,8S,9R,12S,13S,14S,17R)-8,9-dihydroxy-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-10-ene-5,16-dione
PubChem CID: 145957672
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| Compound Synonyms | CHEMBL4160879 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,7R,8S,9R,12S,13S,14S,17R)-8,9-dihydroxy-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-10-ene-5,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAWMOUVNOUNTAN-FOLXFUDBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.853 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.68 |
| Compound Name | (4S,7R,8S,9R,12S,13S,14S,17R)-8,9-dihydroxy-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-10-ene-5,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9485172000000004 |
| Inchi | InChI=1S/C20H24O6/c1-8-5-11-9-6-10-14-13(9)20(8,17(23)25-11)4-3-19(14)7-12(26-16(19)22)15(21)18(10,2)24/h8-9,11-13,15,21,24H,3-7H2,1-2H3/t8-,9-,11+,12-,13+,15+,18-,19+,20?/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3CC4=C5[C@H]3C1(CC[C@]56C[C@H]([C@@H]([C@]4(C)O)O)OC6=O)C(=O)O2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients