Kahiricoside IV
PubChem CID: 21579167
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| Compound Synonyms | Kahiricoside IV, [(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate, ((2R,3S,4S,5R,6R)-6-(((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)-3,4,5-trihydroxyoxan-2-yl)methyl acetate, 815578-07-5 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C38H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGDWBSJNGPNYBL-IAKNIYQESA-N |
| Fcsp3 | 0.9210526315789472 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Kahiricoside IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 678.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.079304800000003 |
| Inchi | InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(42)16-36(7)26-15-23(41)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(45)30(44)29(43)25(47-33)18-46-22(3)40/h9,21,23-33,39,41-45H,8,10-19H2,1-7H3/b20-9+/t21-,23+,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,35-,36+,37+,38-/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)COC(=O)C)O)O)O)O)C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Kahiricus (Plant) Rel Props:Source_db:cmaup_ingredients