[(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-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
PubChem CID: 11968373
Connections displayed (default: 10).
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| Topological Polar Surface Area | 262.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(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-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C48H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMXFLRRGERPSCK-WKQWSFPCSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.006 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.063 |
| Compound Name | [(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-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 941.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.400931600000005 |
| Inchi | InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)64-41-37(61-23(3)50)34(54)28(19-59-41)63-42-38(35(55)33(53)27(17-49)62-42)65-40-36(56)32(52)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,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 | CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)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)OC(=O)C)C)(C)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients