(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenanthren-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 162933387
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenanthren-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C27H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USDAEECLIDISNL-IPOZFMEPSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.515 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.152 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenanthren-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1812480000000014 |
| Inchi | InChI=1S/C27H32O13/c1-36-16-8-14(38-27-25(35)23(33)21(31)18(10-29)40-27)7-12-3-2-11-6-13(4-5-15(11)19(12)16)37-26-24(34)22(32)20(30)17(9-28)39-26/h2-8,17-18,20-35H,9-10H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| Smiles | COC1=C2C(=CC(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=CC4=C2C=CC(=C4)O[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 Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients