Julibroside J30
PubChem CID: 44411377
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| Compound Synonyms | julibroside J30, CHEMBL376692 |
|---|---|
| Topological Polar Surface Area | 685.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 131.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | [(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,6aS,10S)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoyl]oxy-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 | -5.3 |
| Molecular Formula | C87H139NO43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRLGCDTYTVIQAT-FKRQKOGFSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -1.969 |
| Rotatable Bond Count | 30.0 |
| Logd | 0.289 |
| Compound Name | Julibroside J30 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1885.87 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1885.87 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1887.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 48.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.447404600000011 |
| Inchi | InChI=1S/C87H139NO43/c1-13-83(9,131-74-63(109)53(99)40(95)31-116-74)20-14-15-36(26-89)71(113)124-49-25-87(80(114)130-79-70(61(107)55(101)42(28-91)122-79)129-77-66(112)68(127-76-65(111)59(105)54(100)41(27-90)120-76)67(34(3)119-77)126-75-64(110)56(102)43(29-92)121-75)38(23-81(49,5)6)37-16-17-46-84(10)21-19-48(82(7,8)45(84)18-22-85(46,11)86(37,12)24-47(87)96)125-72-50(88-35(4)93)58(104)57(103)44(123-72)32-117-78-69(60(106)51(97)33(2)118-78)128-73-62(108)52(98)39(94)30-115-73/h13,15-16,33-34,38-70,72-79,89-92,94-112H,1,14,17-32H2,2-12H3,(H,88,93)/b36-15-/t33-,34+,38?,39-,40-,41-,42+,43+,44+,45?,46?,47+,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,72-,73+,74+,75+,76+,77+,78-,79-,83?,84?,85?,86+,87?/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CCC4(C(C3(C)C)CCC5(C4CC=C6[C@]5(C[C@H](C7(C6CC([C@H](C7)OC(=O)/C(=C\CCC(C)(C=C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)/CO)(C)C)C(=O)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)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)O)C)C)C)NC(=O)C)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all