(2R,3R,4S,5S,6R)-2-[[(1S,4S,5S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101625120
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,4S,5S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C26H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOXFQAJZWFFRMA-JMTJIOAGSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.015 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.627 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,4S,5S,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.705406 |
| Inchi | InChI=1S/C26H44O8/c1-23(14-33-22-21(31)20(30)19(29)16(11-27)34-22)7-3-8-24(2)17(23)6-9-25-10-15(4-5-18(24)25)26(32,12-25)13-28/h15-22,27-32H,3-14H2,1-2H3/t15-,16-,17-,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)C)CO[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 Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients