(2R,3R,4R,5S,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2R,4S,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-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: 44575243
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL12685 |
|---|---|
| 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;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-[(1R,2R,4S,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-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 | -3.0 |
| Molecular Formula | C50H80O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNVBVOXSCKNFOD-PARUKXMISA-N |
| Fcsp3 | 0.96 |
| Logs | -2.415 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.072 |
| 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-[(1R,2R,4S,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-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 | 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 | -3.859529200000005 |
| Inchi | InChI=1S/C50H80O24/c1-19-7-12-50(65-18-19)20(2)29-25(74-50)14-49(64)24-6-5-21-13-22(8-10-47(21,3)23(24)9-11-48(29,49)4)66-43-38(62)34(58)39(28(17-53)69-43)70-46-41(72-44-36(60)32(56)30(54)26(15-51)67-44)40(31(55)27(16-52)68-46)71-45-37(61)33(57)35(59)42(63)73-45/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+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@]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)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