(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 102252680
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.9 |
| Molecular Formula | C21H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWHPACFHIYSUJO-PVTVHPEKSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.963 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.844 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.46526739999999933 |
| Inchi | InChI=1S/C21H32O14/c1-6-10(23)13(26)15(28)19(32-6)31-4-8-12(25)14(27)16(29)20(33-8)34-18-9-7(2-3-30-18)11(24)17-21(9,5-22)35-17/h2-3,6-20,22-29H,4-5H2,1H3/t6-,7+,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients