Elatoside L
PubChem CID: 56662699
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| Compound Synonyms | Elatoside L, CHEMBL1834950 |
|---|---|
| Topological Polar Surface Area | 529.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2800.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C65H104O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRATWECYMQTNMX-USHHFQQESA-N |
| Fcsp3 | 0.9384615384615383 |
| Logs | -2.454 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.631 |
| Compound Name | Elatoside L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1412.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1412.65 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.409386799999998 |
| Inchi | InChI=1S/C65H104O33/c1-60(2)14-16-65(59(86)98-57-47(82)42(77)38(73)30(93-57)23-88-54-45(80)40(75)35(70)27(20-67)90-54)17-15-63(6)24(25(65)18-60)8-9-32-62(5)12-11-33(61(3,4)31(62)10-13-64(32,63)7)94-58-50(48(83)49(51(97-58)52(84)85)95-55-43(78)36(71)28(21-68)91-55)96-56-46(81)41(76)37(72)29(92-56)22-87-53-44(79)39(74)34(69)26(19-66)89-53/h8,25-51,53-58,66-83H,9-23H2,1-7H3,(H,84,85)/t25-,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-,53+,54+,55-,56-,57-,58+,62-,63+,64+,65-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all