[(2R,3R,4R,5R)-5-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 6325981
Connections displayed (default: 10).
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| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2R,3R,4R,5R)-5-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C57H92O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWUAYTOCDMTLDA-YJEPHYKHSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.698 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.43 |
| Compound Name | [(2R,3R,4R,5R)-5-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1160.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1160.6 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1161.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.254601800000006 |
| Inchi | InChI=1S/C57H92O24/c1-24-34(60)45(80-47-40(66)35(61)27(59)21-72-47)44(70)50(75-24)78-30-23-74-48(42(68)38(30)64)81-51(71)57-17-15-52(2,3)19-26(57)25-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-56(32,8)55(25,7)16-18-57)79-46-41(67)37(63)29(22-73-46)77-49-43(69)39(65)36(62)28(20-58)76-49/h9,24,26-50,58-70H,10-23H2,1-8H3/t24-,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-,54-,55?,56+,57-/m0/s1 |
| Smiles | C[C@H]1[C@H](C([C@H]([C@@H](O1)O[C@@H]2CO[C@@H]([C@@H]([C@H]2O)O)OC(=O)[C@]34CCC(CC3C5=CCC6[C@]7(CC[C@@H](C(C7CC[C@]6(C5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)(C)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients