[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-2-yl] acetate
PubChem CID: 44424605
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| Compound Synonyms | CHEMBL229685 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQNNWFYYFFGLHR-UQOPEDAQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.633 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.44 |
| Compound Name | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.788029600000001 |
| Inchi | InChI=1S/C22H22O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h3-7,17-21,24-25,27-30H,1-2H3/t17-,18-,19-,20+,21+,22+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)OC(=O)C)O)O)O)O)C=CC=C3O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alvaradoa Haitiensis (Plant) Rel Props:Source_db:npass_chem_all