[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate
PubChem CID: 5318917
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1078658, AKOS032962076 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEMSOUIGHYEWRY-PDQVMUKXSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.136 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.445 |
| Compound Name | [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-12-methyl-14-oxo-2,7,9,13-tetraoxapentacyclo[8.7.0.01,15.03,8.012,16]heptadecan-15-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.499141654545456 |
| Inchi | InChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1 |
| Smiles | CC12CC3C4(CC1C4(C(=O)O2)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@H]([C@@H]([C@H](OC6O3)CO)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients