[(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
PubChem CID: 162651632
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| Compound Synonyms | CHEMBL4749168 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | POUXUFLTPJPIJY-ZOMKVJKFSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.386 |
| Compound Name | [(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-6-(methoxymethyl)-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7485062000000005 |
| Inchi | InChI=1S/C23H32O8/c1-10(24)29-13-8-11-12(9-28-4)16(25)22-14(13)21-7-5-6-20(2,3)15(21)17(26)23(22,27)31-19(21)30-18(11)22/h11-15,17-19,26-27H,5-9H2,1-4H3/t11-,12-,13-,14-,15+,17-,18-,19?,21+,22-,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@H](C(=O)[C@]34[C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]3(OC6O[C@H]42)O)O)(C)C)COC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients