Deapi-platycodin D3
PubChem CID: 70698190
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| Compound Synonyms | Deapi-platycodin D3, 67884-05-3, deapio-platycodin D3, CHEBI:70448, AKOS037514507, AS-83244, DA-52385, Q27138786 |
|---|---|
| Topological Polar Surface Area | 474.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | -4.6 |
| Molecular Formula | C58H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDTKFVBGHXCISC-UEZGXTIOSA-N |
| Fcsp3 | 0.9482758620689656 |
| Logs | -2.412 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.31 |
| Compound Name | Deapi-platycodin D3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1254.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1254.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1255.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7100382000000067 |
| Inchi | InChI=1S/C58H94O29/c1-22-44(84-48-40(73)33(66)26(63)17-78-48)39(72)43(76)49(81-22)85-45-34(67)27(64)18-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(62)46(57(20-60,21-61)31(54)9-10-55(30,5)56(23,6)15-32(58)65)86-50-42(75)38(71)36(69)29(83-50)19-80-47-41(74)37(70)35(68)28(16-59)82-47/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46-,47+,48-,49-,50-,51-,54+,55+,56+,58+/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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients