(1S,2R,3S,3'R,5R,6S,7R,8S,9S,12S)-2,12-dihydroxy-3'-[(1R)-1-hydroxyethyl]-8-methoxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
PubChem CID: 163188751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,3S,3'R,5R,6S,7R,8S,9S,12S)-2,12-dihydroxy-3'-[(1R)-1-hydroxyethyl]-8-methoxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYSMUZXOFOZYHN-SYZJHQASSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.073 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.154 |
| Compound Name | (1S,2R,3S,3'R,5R,6S,7R,8S,9S,12S)-2,12-dihydroxy-3'-[(1R)-1-hydroxyethyl]-8-methoxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.947197800000001 |
| Inchi | InChI=1S/C20H26O9/c1-7(2)19(24)10-16(23)28-13(19)11(26-5)17(4)18(12-14(27-12)20(10,17)25)6-9(8(3)21)15(22)29-18/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11-,12-,13+,14+,17+,18-,19-,20+/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@]2([C@H]3[C@H](O3)[C@@]4([C@]2([C@@H]([C@H]5[C@]([C@@H]4C(=O)O5)(C(=C)C)O)OC)C)O)OC1=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eurybia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Quercus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sciadotenia Toxifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Soulamea Pancheri (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Valeriana Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients