(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11205453
Connections displayed (default: 10).
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| Topological Polar Surface Area | 366.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C51H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQEXPODOMIADGS-BKHZHFGRSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -2.872 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.689 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6,14-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1065.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461902000000006 |
| Inchi | InChI=1S/C51H84O23/c1-19(18-66-47-43(39(61)35(57)29(16-52)70-47)72-45-41(63)37(59)33(55)21(3)67-45)9-12-51(65)20(2)32-28(74-51)15-27-25-8-7-23-13-24(14-31(54)50(23,6)26(25)10-11-49(27,32)5)69-48-44(40(62)36(58)30(17-53)71-48)73-46-42(64)38(60)34(56)22(4)68-46/h7,19-22,24-48,52-65H,8-18H2,1-6H3/t19-,20+,21+,22+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Insularis (Plant) Rel Props:Source_db:cmaup_ingredients