(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(5'R,7S,9S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6325838
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(5'R,7S,9S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C39H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQLBLHWGFPEMQR-GUNHAYMDSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.356 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.752 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(5'R,7S,9S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 772.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.507041200000004 |
| Inchi | InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21-,22-,23-,24-,25?,26-,27-,28?,29+,30+,31-,32-,33-,34-,35-,36-,37+,38-,39?/m1/s1 |
| Smiles | C[C@@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(CCC5C4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients