[(1R,2R,4R,5S,8R,10S,13S,14S,17S,18R,22R,23R)-10-[(2R,3S,4S,5R)-5-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3S,4S,5S,6S)-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] hexanoate
PubChem CID: 162877159
Connections displayed (default: 10).
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| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 82.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(1R,2R,4R,5S,8R,10S,13S,14S,17S,18R,22R,23R)-10-[(2R,3S,4S,5R)-5-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3S,4S,5S,6S)-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] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C58H96O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFCPRKADRIVFOU-XWFIANLASA-N |
| Fcsp3 | 0.9827586206896552 |
| Logs | -3.214 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.103 |
| Compound Name | [(1R,2R,4R,5S,8R,10S,13S,14S,17S,18R,22R,23R)-10-[(2R,3S,4S,5R)-5-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3S,4S,5S,6S)-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] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1176.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1176.63 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1177.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.890168400000008 |
| Inchi | InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27+,28-,29-,30+,31+,32+,33-,34+,35-,37+,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49-,50-,51-,54-,55+,56-,57+,58-/m1/s1 |
| Smiles | CCCCCC(=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 - 3. Outgoing r'ship
FOUND_INto/from Sedum Acre (Plant) Rel Props:Source_db:cmaup_ingredients