[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate
PubChem CID: 155561179
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| Compound Synonyms | CHEMBL4580774 |
|---|---|
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C59H90O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUAVKCVGLWGJBS-YGCRDTHSSA-N |
| Fcsp3 | 0.8135593220338984 |
| Logs | -3.696 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.622 |
| Compound Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1134.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1134.6 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1135.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.3939576 |
| Inchi | InChI=1S/C59H90O21/c1-31-50(64)39(69-8)25-47(72-31)79-52-34(4)75-49(27-41(52)71-10)80-53-33(3)74-48(26-40(53)70-9)78-51-32(2)73-46(24-38(51)61)76-37-20-21-54(6)42-28-44(77-45(63)19-15-14-18-36-16-12-11-13-17-36)55(7)56(65,35(5)60)22-23-59(55,68)57(42,66)30-43(62)58(54,67)29-37/h11-19,31-35,37-44,46-53,60-62,64-68H,20-30H2,1-10H3/b18-14+,19-15+/t31-,32-,33-,34-,35+,37+,38+,39-,40-,41+,42-,43-,44-,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57+,58+,59-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@@]6([C@H]7C[C@H]([C@@]8([C@@](CC[C@@]8([C@@]7(C[C@H]([C@]6(C5)O)O)O)O)([C@H](C)O)O)C)OC(=O)/C=C/C=C/C9=CC=CC=C9)C)C)C)C)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients