(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,15R,16R)-8,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10677623
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| Compound Synonyms | CHEMBL500012 |
|---|---|
| Topological Polar Surface Area | 376.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,15R,16R)-8,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C50H80O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLNDSXHXXHCLHZ-YRBXTQJASA-N |
| Fcsp3 | 0.96 |
| Logs | -2.447 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.105 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,15R,16R)-8,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.5 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1065.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5697292000000056 |
| Inchi | InChI=1S/C50H80O24/c1-19-7-10-49(66-17-19)20(2)50(64)31(74-49)12-24-22-6-5-21-11-27(25(54)13-47(21,3)23(22)8-9-48(24,50)4)67-44-39(63)36(60)40(30(16-53)70-44)71-46-42(73-45-38(62)35(59)33(57)28(14-51)68-45)41(34(58)29(15-52)69-46)72-43-37(61)32(56)26(55)18-65-43/h5,19-20,22-46,51-64H,6-18H2,1-4H3/t19-,20-,22-,23+,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-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)O)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients