[(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-hydroxy-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: 132520082
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4537060 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| 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-hydroxy-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C45H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWGMAYDEKXSQDJ-DLNLIHKQSA-N |
| Fcsp3 | 0.7555555555555555 |
| Rotatable Bond Count | 11.0 |
| 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-hydroxy-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 | 846.44 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 846.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 847.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.497849600000005 |
| Inchi | InChI=1S/C45H66O15/c1-25-38(50)31(55-6)21-37(56-25)60-39-26(2)57-36(20-30(39)47)58-29-16-17-40(4)32-22-34(59-35(49)15-11-10-14-28-12-8-7-9-13-28)41(5)42(51,27(3)46)18-19-45(41,54)43(32,52)24-33(48)44(40,53)23-29/h7-15,25-27,29-34,36-39,46-48,50-54H,16-24H2,1-6H3/b14-10+,15-11+/t25-,26-,27+,29+,30+,31+,32-,33-,34-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45-/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]2O)O[C@H]3CC[C@@]4([C@H]5C[C@H]([C@@]6([C@@](CC[C@@]6([C@@]5(C[C@H]([C@]4(C3)O)O)O)O)([C@H](C)O)O)C)OC(=O)/C=C/C=C/C7=CC=CC=C7)C)C)OC)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients