Julibroside Iii
PubChem CID: 20056072
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| Compound Synonyms | julibroside III, CHEMBL452115, 172335-99-8 |
|---|---|
| Topological Polar Surface Area | 750.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 153.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 55.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C104H165NO48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQDOTVKCGLZBJK-QAWAJVGUSA-N |
| Fcsp3 | 0.8653846153846154 |
| Logs | -2.173 |
| Rotatable Bond Count | 38.0 |
| Logd | 1.073 |
| Compound Name | Julibroside Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2197.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2196.05 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2197.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 55.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.601522599999988 |
| Inchi | InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,87+,88+,89+,90+,91+,92+,93+,94-,95+,99-,100-,101+,102-,103-,104-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)NC(=O)C)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all