(2R,3R,4S,5S,6R)-2-[(E)-4-[(1S,4R,5R,6S,7S,9S,11S,12S,15S,17S,20R)-17-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101859205
Connections displayed (default: 10).
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| Topological Polar Surface Area | 366.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-4-[(1S,4R,5R,6S,7S,9S,11S,12S,15S,17S,20R)-17-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C55H90O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPCREMOBWLGSGB-ZNKTZKROSA-N |
| Fcsp3 | 0.9636363636363636 |
| Logs | -3.16 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.508 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(E)-4-[(1S,4R,5R,6S,7S,9S,11S,12S,15S,17S,20R)-17-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1118.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1118.59 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1119.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.312572400000001 |
| Inchi | InChI=1S/C55H90O23/c1-23(20-71-47-41(68)37(64)33(60)28(17-57)73-47)8-9-26-24(2)46-51(5)14-15-54-22-53(54)13-12-25(50(3,4)31(53)10-11-32(54)52(51,6)21-55(46,70-7)78-26)43-44(39(66)35(62)27(16-56)72-43)76-49-45(40(67)36(63)30(19-59)75-49)77-48-42(69)38(65)34(61)29(18-58)74-48/h8,24-49,56-69H,9-22H2,1-7H3/b23-8+/t24-,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+,51-,52+,53-,54+,55+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)OC)C/C=C(\C)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients