CID 13785311
PubChem CID: 13785311
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| Compound Synonyms | Hypoxoside, (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (1E)-1-Penten-4-yne-1,5-diylbis(2-hydroxy-4,1-phenylene) bis-, A-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C29H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKCXUXCXXINIMN-LITNSJRUSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -2.893 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.006 |
| Compound Name | CID 13785311 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 606.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1847890279069793 |
| Inchi | InChI=1S/C29H34O14/c30-12-20-22(34)24(36)26(38)28(42-20)40-18-8-6-14(10-16(18)32)4-2-1-3-5-15-7-9-19(17(33)11-15)41-29-27(39)25(37)23(35)21(13-31)43-29/h2,4,6-11,20-39H,1,12-13H2/b4-2+/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/CC#CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients