kahiricoside II
PubChem CID: 21579165
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| Compound Synonyms | Kahiricoside II, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-Dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-(((1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-((E,2R)-7-hydroxy-6-methylhept-5-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, 815578-05-3 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C36H60O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYNDYWZTPHTLEL-OZNDCSCSSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.787 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.875 |
| Compound Name | kahiricoside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.424 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 636.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.931775400000003 |
| Inchi | InChI=1S/C36H60O9/c1-19(16-37)8-7-9-20(2)26-22(40)15-34(6)24-14-21(39)30-32(3,4)25(45-31-29(43)28(42)27(41)23(17-38)44-31)10-11-36(30)18-35(24,36)13-12-33(26,34)5/h8,20-31,37-43H,7,9-18H2,1-6H3/b19-8+/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,33-,34+,35+,36-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/CO)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Kahiricus (Plant) Rel Props:Source_db:cmaup_ingredients