xanifolia-Y10
PubChem CID: 44560536
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| Compound Synonyms | xanifolia-Y10, CHEMBL444444 |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C56H86O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHJJKJNQRCMYPR-IHZMPRSVSA-N |
| Fcsp3 | 0.8392857142857143 |
| Logs | -3.341 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.289 |
| Compound Name | xanifolia-Y10 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1110.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1110.56 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1111.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.112048400000003 |
| Inchi | InChI=1S/C56H86O22/c1-11-24(3)47(69)77-44-45(78-48(70)25(4)12-2)56(23-59)29(19-52(44,6)7)28-13-14-33-53(8)17-16-30(26(5)27(53)15-18-54(33,9)55(28,10)20-34(56)60)71-51-43(76-50-39(65)37(63)35(61)31(21-57)72-50)41(40(66)42(75-51)46(67)68)74-49-38(64)36(62)32(22-58)73-49/h11-13,26-27,29-45,49-51,57-66H,14-23H2,1-10H3,(H,67,68)/b24-11-,25-12-/t26-,27-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,49-,50-,51+,53-,54+,55+,56-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@H]5C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all