Fruticoside F
PubChem CID: 53355795
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| Compound Synonyms | Fruticoside F, CHEBI:67589, CHEMBL1782595, DTXSID201106900, Q27136058, (2alpha,3beta,4alpha,5alpha)-2-(acetyloxy)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylergosta-7,24(28)-diene-21-thioic S-acid, 1289417-69-1, 4alpha-methyl-2alpha-acetoxy-5alpha-ergost-7,24(28)-diene-21-carbothioic acid-3beta-O-alpha-L-quinovopyranoside, Ergosta-7,24(28)-diene-21-thioic acid, 2-(acetyloxy)-3-[(6-deoxy-I+/--L-glucopyranosyl)oxy]-4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)- |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanethioic S-acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C37H58O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULGWPYHCJGMHRG-HAXSJUCQSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.713 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.958 |
| Compound Name | Fruticoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.385 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.385 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.296966000000004 |
| Inchi | InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)S |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all