(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,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-14-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11400492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 346.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,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-14-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C51H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEFJTRHWKGUZGX-VEFXYQPKSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -4.114 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.796 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,8S,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-14-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-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 | 1046.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1046.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1047.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.488809000000005 |
| Inchi | InChI=1S/C51H82O22/c1-19(18-65-48-44(40(61)36(57)30(16-52)70-48)72-46-42(63)38(59)34(55)21(3)66-46)7-10-28-20(2)33-29(69-28)15-27-25-9-8-23-13-24(14-32(54)51(23,6)26(25)11-12-50(27,33)5)68-49-45(41(62)37(58)31(17-53)71-49)73-47-43(64)39(60)35(56)22(4)67-47/h8,19,21-22,24-27,29-49,52-64H,7,9-18H2,1-6H3/t19-,21+,22+,24-,25-,26+,27+,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]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@H](C)CCC3=C([C@H]4[C@@H](O3)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6([C@@H](C[C@@H](C7)O[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)C)C)C)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Insularis (Plant) Rel Props:Source_db:cmaup_ingredients