[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate
PubChem CID: 127040501
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| Compound Synonyms | CHEMBL3741188 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C46H56O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOGRTBLSYYANLX-QXOUQTDWSA-N |
| Fcsp3 | 0.6304347826086957 |
| Logs | -3.566 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.69 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 832.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.494328000000002 |
| Inchi | InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-27(5)48)45-34-37(42)58-46(59-42,60-45)32(49)19-13-12-18-31(55-39(50)28-14-8-6-9-15-28)20-25(3)33-26(4)36(56-40(51)29-16-10-7-11-17-29)44(53,35(33)45)41(52)43(23-47)38(34)57-43/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32-,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1 |
| Smiles | C[C@@H]1C[C@H](CCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C)O)O)CO)O)OC(=O)C9=CC=CC=C9 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients