1-[(3S,10R,13S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 11968850
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 1-[(3S,10R,13S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C39H60O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTJIOMRYLVVIJV-PCWXWXKESA-N |
| Fcsp3 | 0.8717948717948718 |
| Logs | -3.864 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.033 |
| Compound Name | 1-[(3S,10R,13S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.393 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8208428000000034 |
| Inchi | InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-,21?,23?,24?,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/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(C6CC[C@]7(C(C6CC=C5C4)CC=C7C(=O)C)C)C)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients