(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E)-8-[5-hydroxy-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,6-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
PubChem CID: 11192700
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E)-8-[5-hydroxy-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,6-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C29H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYSLXNBFIOHCGI-JKROVWHASA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -3.004 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.104 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E)-8-[5-hydroxy-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,6-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3250938857142884 |
| Inchi | InChI=1S/C29H44O13/c1-14(5-4-6-15(2)13-39-28-26(37)24(35)22(33)20(11-30)41-28)7-8-17-10-18(32)16(3)9-19(17)40-29-27(38)25(36)23(34)21(12-31)42-29/h6-7,9-10,20-38H,4-5,8,11-13H2,1-3H3/b14-7+,15-6-/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(/C)\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients