(2R,3R,4R,5R,6S)-2-[[(1R,2S,4S,5R,8S,10R,13R,14S,17S,18S,22R,23S)-10-[(2R,3R,4S,5S)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162970993
Connections displayed (default: 10).
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| Topological Polar Surface Area | 445.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(1R,2S,4S,5R,8S,10R,13R,14S,17S,18S,22R,23S)-10-[(2R,3R,4S,5S)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C58H96O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDBADKBPGCLKSD-LUARDYRTSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.416 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.66 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(1R,2S,4S,5R,8S,10R,13R,14S,17S,18S,22R,23S)-10-[(2R,3R,4S,5S)-5-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,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]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1240.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1240.61 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1241.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914543600000009 |
| Inchi | InChI=1S/C58H96O28/c1-52(2)14-29-57-13-9-28-54(5)11-10-31(53(3,4)27(54)8-12-55(28,6)56(57,7)15-30(63)58(29,51(75)86-57)32(16-52)83-47-42(73)38(69)34(65)23(17-59)78-47)82-49-44(85-48-43(74)39(70)35(66)24(18-60)79-48)37(68)26(21-77-49)81-50-45(40(71)36(67)25(19-61)80-50)84-46-41(72)33(64)22(62)20-76-46/h22-51,59-75H,8-21H2,1-7H3/t22-,23+,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+,57+,58-/m1/s1 |
| Smiles | C[C@]12CC[C@H](C([C@H]1CC[C@@]3([C@H]2CC[C@@]45[C@]3(C[C@@H]([C@@]6([C@@H]4CC(C[C@H]6O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)(C)C)[C@H](O5)O)O)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[C@H]1[C@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 8.0 |
| 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