[(3R,4R,6R,9S,10R,11R,14S,15R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] 2-hydroxypropanoate
PubChem CID: 10003374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4R,6R,9S,10R,11R,14S,15R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] 2-hydroxypropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTPFNNBWQYPEKV-WKOAGKHKSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.559 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.418 |
| Compound Name | [(3R,4R,6R,9S,10R,11R,14S,15R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] 2-hydroxypropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3796046000000013 |
| Inchi | InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3/t10?,11-,12-,13+,14?,15-,16?,17-,20+,21+,22?,23+/m0/s1 |
| Smiles | CC(C(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Craibiodendron Yunnanese (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients