(2S,3R,4R,6S)-2-[(4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 5321827
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | MTIGBMJVOSJZQH-OMUIWKOXSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Compound Name | (2S,3R,4R,6S)-2-[(4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 886.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 886.493 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 887.1 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4R,6S)-2-[(4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.857634000000003 |
| Inchi | InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19?,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-,45+/m0/s1 |
| Smiles | C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H]([C@H](OC2O[C@H]3CC[C@]4(C(C3)CC[C@@H]5C4CC[C@]6(C5CC7C6C([C@]8(O7)CCC(CO8)C)C)C)C)CO)O[C@H]9[C@@H](C([C@@H](C(O9)CO)O)O)O)O)O)O)O |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C45H74O17 |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients