[(2R,3R,4R,5R,6R)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 163011132
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGCFTRKGKNECSV-ALJJZYADSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.699 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.179 |
| Compound Name | [(2R,3R,4R,5R,6R)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 606.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.973316227906979 |
| Inchi | InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17+,22+,23-,24+,25+,26+,27+,28-/m0/s1 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)COC(=O)C)O)O)O[C@@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients