[(1R,2S,3R,6S,7S,8R,9R,13R,14S,15R,18S,19R,22S)-3,18-diacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-8,15,19-trihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
PubChem CID: 102086238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 259.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3R,6S,7S,8R,9R,13R,14S,15R,18S,19R,22S)-3,18-diacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-8,15,19-trihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C39H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTCZMZUMCQYMIT-GBBIBMRKSA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -4.899 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.77 |
| Compound Name | [(1R,2S,3R,6S,7S,8R,9R,13R,14S,15R,18S,19R,22S)-3,18-diacetyloxy-22-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-8,15,19-trihydroxy-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 818.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.983616703448279 |
| Inchi | InChI=1S/C39H46O19/c1-15(2)26(44)55-30-37(48)29(53-18(5)42)31(6)13-36(37,47)32(7,21(31)20(27(45)49-9)51-16(3)40)38-24-22(43)34-14-35(34,39(30,38)58-33(8,56-24)57-38)25(52-17(4)41)28(46)54-23(34)19-10-11-50-12-19/h10-12,15,20-25,29-30,43,47-48H,13-14H2,1-9H3/t20-,21+,22+,23+,24-,25+,29+,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+/m1/s1 |
| Smiles | CC(C)C(=O)OC1[C@@]2([C@H](C3(C[C@]2([C@]([C@H]3[C@H](C(=O)OC)OC(=O)C)([C@]45[C@@]16[C@@]78C[C@]7([C@H]([C@H]4OC(O5)(O6)C)O)[C@@H](OC(=O)[C@@H]8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients