(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-hydroxy-2-[(14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 22524418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-hydroxy-2-[(14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C45H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXJLHVJENAYSIC-LMBSIZMHSA-N |
| Fcsp3 | 0.9555555555555556 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-hydroxy-2-[(14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.482 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 868.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 869.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.720441000000003 |
| Inchi | InChI=1S/C45H72O16/c1-18-10-13-45(54-17-18)19(2)30-28(61-45)16-27-25-9-8-23-14-24(46)15-29(44(23,7)26(25)11-12-43(27,30)6)58-42-39(60-41-37(53)35(51)32(48)21(4)56-41)38(33(49)22(5)57-42)59-40-36(52)34(50)31(47)20(3)55-40/h8,18-22,24-42,46-53H,9-17H2,1-7H3/t18?,19?,20-,21-,22-,24-,25?,26?,27?,28?,29-,30?,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43?,44?,45?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)C)O)O)O)O[C@@H]4C[C@@H](CC5=CCC6C(C45C)CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients