[(2R,3R,4R,5S,6S)-2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
PubChem CID: 162926877
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULZKIGKDWCAPHH-JRMIEDOPSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -4.875 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.631 |
| Compound Name | [(2R,3R,4R,5S,6S)-2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8246688888888905 |
| Inchi | InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3/t6-,14-,15+,20+,23+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients