(9S)-4,9-dihydroxy-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
PubChem CID: 21550898
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (9S)-4,9-dihydroxy-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Is Pains | False |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJZWDOKDQBCANR-DXDAPSBWSA-N |
| Fcsp3 | 0.4814814814814814 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (9S)-4,9-dihydroxy-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7977418279069786 |
| Inchi | InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17-,18-,20-,21-,22-,23-,24?,26-,27+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@]2(C5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients