(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12S)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-5-yl]oxy]oxane-3,4,5-triol
PubChem CID: 162971197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12S)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-5-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDFFZLGRZWFWKQ-BVLUCXKNSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.011 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.83 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12S)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-5-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.39173350909091 |
| Inchi | InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-12-16-3-1-2-4-17(27)8-5-15-6-9-18(10-7-15)31-19(11-16)13-20/h6-7,9-13,17,21-30H,1-5,8,14H2/t17-,21+,22+,23-,24+,25+/m0/s1 |
| Smiles | C1CCC2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=CC=C(CC[C@H](C1)O)C=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordyline Neocaledonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tilia Miqueliana (Plant) Rel Props:Source_db:cmaup_ingredients