Stellatoside C
PubChem CID: 70694565
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| Compound Synonyms | STELLATOSIDE C, (2S,3S,4S,5R,6R)-3-hydroxy-6-(((1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo(18.2.1.01,18.04,17.05,14.08,13)tricosan-10-yl)oxy)-4,5-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-3-hydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxane-2-carboxylic acid, CHEMBL2047214 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-3-hydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-22-oxo-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C48H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICJBPRUJVYMYLV-SFGODBEGSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.363 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.431 |
| Compound Name | Stellatoside C |
| 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 | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.011731599999999 |
| Inchi | InChI=1S/C48H76O18/c1-19-28(49)30(51)32(53)39(60-19)64-35-34(55)36(38(56)57)65-41(37(35)66-40-33(54)31(52)29(50)20(2)61-40)63-25-13-14-45(7)23(43(25,3)4)12-15-47(9)24(45)11-10-21-26-27(44(5,6)59)22-18-48(26,42(58)62-22)17-16-46(21,47)8/h19-37,39-41,49-55,59H,10-18H2,1-9H3,(H,56,57)/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,39-,40-,41+,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](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@H]7[C@H]8[C@@H]([C@@H]9C[C@@]8(CC[C@]7([C@@]6(CC[C@H]5C4(C)C)C)C)C(=O)O9)C(C)(C)O)C)C(=O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients