Filiasparoside B
PubChem CID: 23624757
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| Compound Synonyms | FILIASPAROSIDE B, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-one, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one, Dexylosylfiliasparoside A, CHEMBL251512, 948048-15-5 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C38H60O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCNOIVRGSFYSAL-KTBMJHRNSA-N |
| Fcsp3 | 0.9736842105263158 |
| Logs | -3.865 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.933 |
| Compound Name | Filiasparoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.403 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 724.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7350870000000045 |
| Inchi | InChI=1S/C38H60O13/c1-17-7-10-38(48-14-17)18(2)28-25(51-38)12-23-21-6-5-19-11-20(8-9-36(19,3)22(21)13-27(40)37(23,28)4)49-35-33(45)31(43)30(42)26(50-35)16-47-34-32(44)29(41)24(39)15-46-34/h17-26,28-35,39,41-45H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25+,26-,28+,29+,30-,31+,32-,33-,34+,35-,36+,37-,38-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Source_db:cmaup_ingredients