(2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2,3,4,5-tetrol
PubChem CID: 44575244
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| Compound Synonyms | CHEMBL453977 |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C50H80O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMUPDJRJGQSNAI-DVZGRTHJSA-N |
| Fcsp3 | 0.96 |
| Logs | -2.78 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.387 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyoxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1048.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1048.51 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1049.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.541535400000002 |
| Inchi | InChI=1S/C50H80O23/c1-19-7-12-50(64-18-19)20(2)30-26(73-50)14-25-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(25,30)4)65-44-39(62)35(58)40(29(17-53)68-44)69-47-42(71-45-37(60)33(56)31(54)27(15-51)66-45)41(32(55)28(16-52)67-47)70-46-38(61)34(57)36(59)43(63)72-46/h5,19-20,22-47,51-63H,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+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)O[C@]11CCC(CO1)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all