methyl (2S,3S,4S,5R,6R)-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-3,4-dihydroxy-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]oxane-2-carboxylate
PubChem CID: 101572207
Connections displayed (default: 10).
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| Topological Polar Surface Area | 290.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-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-3,4-dihydroxy-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]oxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C48H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHYDKIBOHKHCIJ-UVKRTLFTSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.177 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.101 |
| Compound Name | methyl (2S,3S,4S,5R,6R)-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-3,4-dihydroxy-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]oxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.600925400000005 |
| Inchi | InChI=1S/C48H76O19/c1-43(2)24-11-14-47(7)25(10-9-20-27-28(44(3,4)59)22-17-48(27,42(58)63-22)16-15-46(20,47)6)45(24,5)13-12-26(43)64-41-37(33(55)32(54)35(65-41)38(57)60-8)67-40-36(31(53)30(52)23(18-49)62-40)66-39-34(56)29(51)21(50)19-61-39/h20-37,39-41,49-56,59H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,39+,40+,41-,45+,46-,47-,48-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]34C[C@@H]([C@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)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](CO9)O)O)O)C)C)C(C)(C)O)OC4=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