(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(2R,7S,10R,17S,20S,25S)-17-(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-23-propyl-22,24-dioxahexacyclo[12.12.0.02,11.05,10.015,20.020,25]hexacos-13-en-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968712
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(2R,7S,10R,17S,20S,25S)-17-(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-23-propyl-22,24-dioxahexacyclo[12.12.0.02,11.05,10.015,20.020,25]hexacos-13-en-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C56H92O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKLRDBRYPIFFIT-QWUSXAAJSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.762 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.349 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(2R,7S,10R,17S,20S,25S)-17-(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-23-propyl-22,24-dioxahexacyclo[12.12.0.02,11.05,10.015,20.020,25]hexacos-13-en-7-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1116.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1116.61 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1117.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.432346000000008 |
| Inchi | InChI=1S/C56H92O22/c1-8-9-36-71-25-56-17-16-52(4,24-59)18-27(56)26-10-11-33-53(5)14-13-34(51(2,3)32(53)12-15-54(33,6)55(26,7)19-35(56)75-36)76-49-45(78-48-44(68)41(65)38(62)29(20-57)72-48)40(64)31(23-70-49)74-50-46(42(66)39(63)30(21-58)73-50)77-47-43(67)37(61)28(60)22-69-47/h10,27-50,57-68H,8-9,11-25H2,1-7H3/t27?,28-,29-,30-,31+,32?,33?,34+,35+,36?,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55?,56-/m1/s1 |
| Smiles | CCCC1OC[C@]23CC[C@](CC2C4=CCC5[C@]6(CC[C@@H](C(C6CC[C@]5(C4(C[C@@H]3O1)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)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](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)(C)CO |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Congestiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients