[(2R,3R,6S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-yl] acetate
PubChem CID: 53483751
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3R,6S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C34H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXKRFTADVDFUAR-DQOOJKMJSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.302 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.204 |
| Compound Name | [(2R,3R,6S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 606.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.077841400000003 |
| Inchi | InChI=1S/C34H54O9/c1-19(17-41-31-30(39)29(38)26(37)18-42-31)6-11-28(43-20(2)35)34(5,40)27-10-9-24-23-8-7-21-16-22(36)12-14-32(21,3)25(23)13-15-33(24,27)4/h16,19,23-31,37-40H,6-15,17-18H2,1-5H3/t19-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1 |
| Smiles | C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients