(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44575568
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| Compound Synonyms | CHEMBL506856 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C37H60O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJOJADZLDOKOQW-IKNVMRAVSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -2.951 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.233 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.388 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 760.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4531002000000033 |
| Inchi | InChI=1S/C37H60O16/c1-36-9-3-4-19(36)18-6-5-16-12-17(7-11-37(16,2)20(18)8-10-36)49-35-32(53-34-31(47)28(44)25(41)22(14-39)51-34)29(45)26(42)23(52-35)15-48-33-30(46)27(43)24(40)21(13-38)50-33/h16-17,19,21-35,38-47H,3-15H2,1-2H3/t16?,17-,19-,21+,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-/m0/s1 |
| Smiles | C[C@@]12CCC[C@H]1C3=C(CC2)[C@]4(CC[C@@H](CC4CC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients