(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(9S,13S,14R,16R)-14-hydroxy-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-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 6324956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(9S,13S,14R,16R)-14-hydroxy-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-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C44H72O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEDRXBKTLZOWAD-MEZZSLHFSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.262 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.577 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(9S,13S,14R,16R)-14-hydroxy-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-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 857.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.891672800000004 |
| Inchi | InChI=1S/C44H72O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(14-29(46)43(22,6)25(24)10-11-42(26,30)5)57-41-38(33(49)27(45)17-53-41)59-40-36(52)37(32(48)21(4)56-40)58-39-35(51)34(50)31(47)20(3)55-39/h18-41,45-52H,7-17H2,1-6H3/t18?,19?,20-,21-,22?,23+,24?,25?,26?,27+,28?,29+,30?,31-,32+,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,44?/m0/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)O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4C[C@H]([C@]5(C(C4)CCC6C5CC[C@]7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C)C)O)O)O)C)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients