(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-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-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carboxylic acid
PubChem CID: 56951155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-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-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C52H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYYYCZYSJTWPPW-OEUFOERPSA-N |
| Fcsp3 | 0.9807692307692308 |
| Logs | -0.888 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.323 |
| Compound Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-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-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1076.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1077.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1564702000000056 |
| Inchi | InChI=1S/C52H84O23/c1-46(2)26-7-11-49(5)27(8-12-52-28-15-47(3,45(65)66)13-14-51(28,21-69-52)29(56)16-50(49,52)6)48(26,4)10-9-30(46)73-43-39(75-42-38(64)35(61)32(58)23(17-53)70-42)34(60)25(20-68-43)72-44-40(36(62)33(59)24(18-54)71-44)74-41-37(63)31(57)22(55)19-67-41/h22-44,53-64H,7-21H2,1-6H3,(H,65,66)/t22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,47+,48+,49-,50+,51-,52+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(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)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients