[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,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] acetate
PubChem CID: 44575242
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| Compound Synonyms | CHEMBL447332 |
|---|---|
| Topological Polar Surface Area | 361.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,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] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C52H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQBDEGMOSPAEDQ-BZDGVTJVSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -2.94 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.819 |
| Compound Name | [(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,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] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0292648000000035 |
| Inchi | InChI=1S/C52H82O24/c1-20-8-13-52(66-19-20)21(2)32-28(76-52)15-27-25-7-6-23-14-24(9-11-50(23,4)26(25)10-12-51(27,32)5)68-48-43(67-22(3)56)40(64)41(31(18-55)71-48)72-49-44(74-46-38(62)35(59)33(57)29(16-53)69-46)42(34(58)30(17-54)70-49)73-47-39(63)36(60)37(61)45(65)75-47/h6,20-21,24-49,53-55,57-65H,7-19H2,1-5H3/t20-,21-,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-,51-,52+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[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]([C@@H](O9)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)OC(=O)C)C)C)C)OC1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Cirrhifolium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Polygonatum Cyrtonema (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Falcatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Polygonatum Multiflorum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Polygonatum Polyanthemum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Polygonatum Stenophyllum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Seseli Sibiricum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Tanacetum Sibiricum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Reference: