methyl (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-carboxylate
PubChem CID: 101572208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 270.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | methyl (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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C49H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZXWSBRWYZQJGX-CBWWIGPDSA-N |
| Fcsp3 | 0.9591836734693876 |
| Logs | -3.909 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.567 |
| Compound Name | methyl (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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 955.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.240598999999998 |
| Inchi | InChI=1S/C49H78O18/c1-20-29(50)31(52)33(54)40(61-20)65-36-35(56)37(39(57)60-10)66-42(38(36)67-41-34(55)32(53)30(51)21(2)62-41)64-26-14-15-46(7)24(44(26,3)4)13-16-48(9)25(46)12-11-22-27-28(45(5,6)59)23-19-49(27,43(58)63-23)18-17-47(22,48)8/h20-38,40-42,50-56,59H,11-19H2,1-10H3/t20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,40-,41-,42+,46-,47+,48+,49+/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)OC)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