Hosenkoside L
PubChem CID: 10396107
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| Compound Synonyms | Hosenkoside L, 161016-50-8, HY-N12052, DA-74264, CS-0891174, E80588 |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C47H80O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOADBOAPJREKSC-QLZSSGTNSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.12 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.675 |
| Compound Name | Hosenkoside L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.529 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 949.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.181355600000003 |
| Inchi | InChI=1S/C47H80O19/c1-22(16-48)25-8-13-47(21-61-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(65-42-38(35(56)33(54)27(18-50)64-42)66-40-36(57)31(52)24(51)19-60-40)44(3,28(43)9-12-46(29,45)5)20-62-41-37(58)34(55)32(53)26(17-49)63-41/h22-42,48-59H,6-21H2,1-5H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45+,46+,47+/m0/s1 |
| Smiles | C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)CO1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients