[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-methylbutanoate
PubChem CID: 162972638
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 | 2230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C57H94O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHMRAQVBIYRQOZ-OZWMPTMQSA-N |
| Fcsp3 | 0.9824561403508772 |
| Logs | -3.46 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.36 |
| Compound Name | [(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,22S,23S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1162.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1162.61 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1163.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.525701000000009 |
| Inchi | InChI=1S/C57H94O24/c1-24(2)16-35(62)77-34-19-51(3,4)17-31-56-15-11-30-53(7)13-12-33(52(5,6)29(53)10-14-54(30,8)55(56,9)18-32(61)57(31,34)50(71)81-56)78-48-44(80-47-43(70)40(67)37(64)26(20-58)74-47)39(66)28(23-73-48)76-49-45(41(68)38(65)27(21-59)75-49)79-46-42(69)36(63)25(60)22-72-46/h24-34,36-50,58-61,63-71H,10-23H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,53+,54-,55+,56+,57-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@@H]3O)C)O)(C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients