1-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 162933164
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | 1-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C40H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVNISBFHKJPJTA-HOILRWFISA-N |
| Fcsp3 | 0.925 |
| Logs | -3.533 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.843 |
| Compound Name | 1-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 800.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6322032000000037 |
| Inchi | InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20+,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@@H]4CC[C@@]5([C@H]6CC[C@@]7([C@@H]([C@H]6CC=C5C4)C[C@@H]([C@H]7C(=O)C)OC)C)C)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Campestre (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients