Platycoside F
PubChem CID: 101048500
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| Compound Synonyms | Platycoside F, 314756-03-1, EX-A7148, HY-N12587, CS-0997386, [(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
|---|---|
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C47H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIMBOUOMXGXUQK-HQQCROKPSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -4.908 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.808 |
| Compound Name | Platycoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 961.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.534051000000004 |
| Inchi | InChI=1S/C47H76O20/c1-20-29(54)32(57)34(59)38(63-20)65-36-30(55)24(52)17-62-40(36)67-41(61)47-12-11-42(2,3)13-22(47)21-7-8-26-43(4)14-23(51)37(66-39-35(60)33(58)31(56)25(16-48)64-39)46(18-49,19-50)27(43)9-10-44(26,5)45(21,6)15-28(47)53/h7,20,22-40,48-60H,8-19H2,1-6H3/t20-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,43+,44+,45+,47+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients