(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
PubChem CID: 10649984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBTMDUHZMYZSHN-VJHCSZLZSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.238 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.248 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1311438105263165 |
| Inchi | InChI=1S/C27H34O11/c1-33-8-4-5-14-9-16-17(12-28)25(38-26(16)20(10-14)35-3)15-6-7-18(19(11-15)34-2)36-27-24(32)23(31)22(30)21(13-29)37-27/h4-7,9-11,17,21-25,27-32H,8,12-13H2,1-3H3/b5-4+/t17-,21+,22+,23-,24+,25+,27+/m0/s1 |
| Smiles | COC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients