(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,4S)-4-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
PubChem CID: 163063246
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,4S)-4-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C31H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQPDBDMSPVPGHL-PURGIIITSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.915 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.324 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,4S)-4-methoxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.258547878260872 |
| Inchi | InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18-,19-,21-,22-,23+,24+,25-,26-,30+,31+/m1/s1 |
| Smiles | CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Stevensonii (Plant) Rel Props:Source_db:cmaup_ingredients