(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24884083
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C39H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNTKLBZCLHHWHW-FIOFXXAFSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.447 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.218 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 758.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5579466000000055 |
| Inchi | InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18?,19-,20+,21?,22?,23-,24-,25?,26?,27+,28-,29?,30+,31+,32-,33?,34-,35+,36-,37?,38?,39?/m1/s1 |
| Smiles | CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients