(1R,4R,6S,8S,11S,12S,13R)-6-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione
PubChem CID: 155512853
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| Compound Synonyms | CHEMBL4438039 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | VEHVBVLCTJXZJP-LBVYMNOVSA-N |
| Fcsp3 | 0.7894736842105263 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (1R,4R,6S,8S,11S,12S,13R)-6-hydroxy-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 | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,6S,8S,11S,12S,13R)-6-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-15,18-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7844614000000005 |
| Inchi | InChI=1S/C19H24O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h8-12,15-16,20H,3-7H2,1-2H3/t8-,9?,10+,11-,12+,15+,16+,19+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C[C@H]2CC[C@]34[C@@H]5C2=C1C(=O)[C@@H]5[C@@H](CC3C)OC4=O)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients