[(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,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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: 132520083
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| Compound Synonyms | CHEMBL4531305 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| 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,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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 | 2.1 |
| Molecular Formula | C52H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOFUOWPTFNZEIL-LSFGHXOGSA-N |
| Fcsp3 | 0.7884615384615384 |
| Logs | -3.986 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.101 |
| 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,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-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 | 990.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 990.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 991.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.447732171428573 |
| Inchi | InChI=1S/C52H78O18/c1-28-44(57)35(62-7)23-42(64-28)70-46-30(3)66-43(24-36(46)63-8)69-45-29(2)65-41(22-34(45)54)67-33-18-19-47(5)37-25-39(68-40(56)17-13-12-16-32-14-10-9-11-15-32)48(6)49(58,31(4)53)20-21-52(48,61)50(37,59)27-38(55)51(47,60)26-33/h9-17,28-31,33-39,41-46,53-55,57-61H,18-27H2,1-8H3/b16-12+,17-13+/t28-,29-,30-,31+,33+,34+,35-,36+,37-,38-,39-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52-/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]3O)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(C[C@H]([C@]5(C4)O)O)O)O)([C@H](C)O)O)C)OC(=O)/C=C/C=C/C8=CC=CC=C8)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients