(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6324860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C41H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRSZCABOCNICES-PFICTPMUSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -3.469 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.331 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,6R,7S,10S)-21-hydroxy-6,20-bis(hydroxymethyl)-1,2,6,10,17,17-hexamethyl-12-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-7-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.561582200000004 |
| Inchi | InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients