[(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentaacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-20-yl] 2-methylpropanoate
PubChem CID: 70698045
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:68184, Q27136678 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentaacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-20-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H50O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQXXXWQVIBWEMN-LSRVTXRBSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.995 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.175 |
| Compound Name | [(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentaacetyloxy-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.03,5.08,12]icosan-20-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 754.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.707429800000002 |
| Inchi | InChI=1S/C36H50O17/c1-15(2)32(44)51-31-25(46-17(4)37)30-33(9,10)29-24(50-29)16(3)26(43)36(53-21(8)41)14-34(11,52-20(7)40)27(47-18(5)38)23(36)28(48-19(6)39)35(31,45)13-12-22(42)49-30/h15-16,23-25,27-31,45H,12-14H2,1-11H3/t16-,23-,24-,25+,27-,28-,29+,30-,31-,34-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](O2)C([C@H]3[C@@H]([C@H]([C@@](CCC(=O)O3)([C@@H]([C@H]4[C@H]([C@](C[C@@]4(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)O)OC(=O)C(C)C)OC(=O)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients