(1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
PubChem CID: 155512796
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| Compound Synonyms | CHEMBL4437418 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEBWWESZYGBABN-ZKYGVUPESA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.49 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.068 |
| Compound Name | (1R,4R,6S,8S,11R,12R,13S)-6,11,17-trihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6850490000000002 |
| Inchi | InChI=1S/C19H24O6/c1-7-5-10(20)6-9-3-4-18-8(2)14(21)16(25-17(18)23)13-15(22)11(7)12(9)19(13,18)24/h7-10,13-14,16,20-21,24H,3-6H2,1-2H3/t7-,8?,9+,10-,13+,14?,16-,18-,19-/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C[C@H]2CC[C@@]34C(C([C@H]([C@@H]5[C@]3(C2=C1C5=O)O)OC4=O)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients