10-Hydroxycascaroside D
PubChem CID: 21577054
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| Compound Synonyms | 10-Hydroxycascaroside D, (10S)-1,10-Dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one, (10S)-1,10-dihydroxy-3-methyl-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracen-9-one, 740838-54-4 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (10S)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C27H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHCKOSBGQAWGRY-SSLVZKOYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -1.453 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.509 |
| Compound Name | 10-Hydroxycascaroside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.217127165853661 |
| Inchi | InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(27(11,38)25-23(36)21(34)18(31)14(7-28)39-25)3-2-4-13(17)40-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,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)CO)O)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients