(2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101345606
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTFSDDAPJUZHPD-IDXGSDNJSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.2 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.327 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(2S,3R,4S)-4-[(R)-(3,4-dimethoxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7139449076923094 |
| Inchi | InChI=1S/C27H36O12/c1-34-17-6-4-13(8-19(17)35-2)22(30)16-12-37-26(15(16)10-28)14-5-7-18(20(9-14)36-3)38-27-25(33)24(32)23(31)21(11-29)39-27/h4-9,15-16,21-33H,10-12H2,1-3H3/t15-,16+,21+,22-,23+,24-,25+,26+,27+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]([C@@H]2CO[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)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients