(1S,8S,9S,13R)-16-hydroxy-3,4,5-trimethoxy-11,20-dioxapentacyclo[6.6.6.01,19.02,7.09,13]icosa-2,4,6,15,18-pentaene-10,17-dione
PubChem CID: 11429493
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| Compound Synonyms | CHEMBL514089 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8S,9S,13R)-16-hydroxy-3,4,5-trimethoxy-11,20-dioxapentacyclo[6.6.6.01,19.02,7.09,13]icosa-2,4,6,15,18-pentaene-10,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVUNPNWYUZWJSR-IWWBZQJJSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.009 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.317 |
| Compound Name | (1S,8S,9S,13R)-16-hydroxy-3,4,5-trimethoxy-11,20-dioxapentacyclo[6.6.6.01,19.02,7.09,13]icosa-2,4,6,15,18-pentaene-10,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.316978048275862 |
| Inchi | InChI=1S/C21H20O8/c1-25-13-4-10-16(19(27-3)18(13)26-2)21-6-9-8-28-20(24)15(9)17(10)29-14(21)5-11(22)12(23)7-21/h4-5,7,9,15,17,23H,6,8H2,1-3H3/t9-,15-,17+,21+/m0/s1 |
| Smiles | COC1=C(C(=C2C(=C1)[C@@H]3[C@@H]4[C@@H](C[C@]25C=C(C(=O)C=C5O3)O)COC4=O)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients