[(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-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: 132520078
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| Compound Synonyms | CHEMBL4580334 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-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 | 1.3 |
| Molecular Formula | C38H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBJYPODWEIUDRV-BYWRGJENSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -3.586 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.376 |
| Compound Name | [(3S,5R,6R,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-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 | 702.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.552195600000002 |
| Inchi | InChI=1S/C38H54O12/c1-22-32(43)26(40)18-31(48-22)49-25-14-15-33(3)27-19-29(50-30(42)13-9-8-12-24-10-6-5-7-11-24)34(4)35(44,23(2)39)16-17-38(34,47)36(27,45)21-28(41)37(33,46)20-25/h5-13,22-23,25-29,31-32,39-41,43-47H,14-21H2,1-4H3/b12-8+,13-9+/t22-,23+,25+,26+,27-,28-,29-,31+,32-,33-,34-,35-,36+,37+,38-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(C[C@H]([C@]3(C2)O)O)O)O)([C@H](C)O)O)C)OC(=O)/C=C/C=C/C6=CC=CC=C6)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients