[(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate
PubChem CID: 44424600
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| Compound Synonyms | CHEMBL376398 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C27H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWTBVTWONZDFAF-IQKWJPHWSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.568 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.109 |
| Compound Name | [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327846210526317 |
| Inchi | InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25+,26+,27-/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)OC(=O)C=C(C)C)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