[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 155561519
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| Compound Synonyms | CHEMBL4570763 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Inchi Key | XAHBZJSZQWWSCJ-BYGDYCSISA-N |
| Fcsp3 | 0.9558823529411764 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 102.0 |
| Compound Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1470.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1470.69 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2930.0 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1471.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.038382800000003 |
| Inchi | InChI=1S/C68H110O34/c1-25-37(75)41(79)44(82)56(94-25)98-49-32(73)21-90-55(46(49)84)97-48-26(2)95-58(47(85)50(48)99-60-52(86)67(88,23-69)24-93-60)100-51-39(77)31(72)20-91-59(51)102-61(87)68-15-14-62(3,4)16-28(68)27-10-11-35-64(7)17-29(70)53(63(5,6)34(64)12-13-65(35,8)66(27,9)18-36(68)74)101-57-45(83)42(80)40(78)33(96-57)22-92-54-43(81)38(76)30(71)19-89-54/h10,25-26,28-60,69-86,88H,11-24H2,1-9H3/t25-,26-,28-,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65+,66+,67+,68+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O[C@@H]5[C@H]([C@@H](CO[C@H]5OC(=O)[C@]67CCC(C[C@H]6C8=CC[C@H]9[C@]([C@@]8(C[C@H]7O)C)(CC[C@@H]1[C@@]9(C[C@@H]([C@@H](C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)C)C)(C)C)O)O)C)O)O)O)O |
| Xlogp | -4.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C68H110O34 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients