(1S,2R,4S,5S,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
PubChem CID: 9817995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4S,5S,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C16H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEOBAHFMJINOOY-JJOCAMIUSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.211 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.522 |
| Compound Name | (1S,2R,4S,5S,10S,14S,17R)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 306.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1801468 |
| Inchi | InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13-,14+,15-,16-/m0/s1 |
| Smiles | C[C@]12CCC[C@]3([C@@H]1[C@@H]([C@@H]4[C@]5(C2=CC(=O)O[C@@H]5O)O4)OC3=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients