[(2R,3R,4S,5R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID: 11968716
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 361.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3R,4S,5R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C53H86O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMJXUWDTBAXFNN-GSQILXGZSA-N |
| Fcsp3 | 0.981132075471698 |
| Logs | -2.833 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.188 |
| Compound Name | [(2R,3R,4S,5R)-6-[(2R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.55 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1107.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.522631400000005 |
| Inchi | InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(58)30(16-54)70-48/h21-22,24-50,54-56,58-66H,6-20H2,1-5H3/t21?,22?,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?,52?,53?/m1/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O[C@H]7[C@@H]([C@H](C([C@H](O7)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients