(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,17S,19S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-enyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosan-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101635352
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,17S,19S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-enyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosan-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBZFXTIEMCPGMN-XDENVQNZSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.687 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.766 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,17S,19S)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-enyl)-18,20-dioxahexacyclo[17.2.1.01,14.02,11.05,10.015,19]docosan-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.363030800000006 |
| Inchi | InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28?,29-,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@]([C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carya Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Platycarya Strobilacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients