[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-14,16-dimethyl-9-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
PubChem CID: 127040043
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3739475 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-14,16-dimethyl-9-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C55H76O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAFWUIZOXLARTI-SBNPMHCSSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.971 |
| Rotatable Bond Count | 22.0 |
| Logd | 0.073 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-14,16-dimethyl-9-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.534 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 929.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.850914856716415 |
| Inchi | InChI=1S/C55H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-32-41(56)61-36-52-46(62-52)43-45-51(37(2)3)34-40(35-60-47(57)39-30-25-23-26-31-39)54(43)44-42(50(5)64-49(59)55(44,65-50)48(52)58)38(4)29-24-20-19-22-28-33-53(63-45,66-51)67-54/h10-11,13-14,23,25-26,30-31,38,40,42-46,48,58H,2,6-9,12,15-22,24,27-29,32-36H2,1,3-5H3/b11-10-,14-13-/t38-,40-,42+,43+,44-,45+,46-,48+,50-,51+,52-,53?,54+,55-/m0/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5(C[C@H]([C@]36[C@@H]7[C@@H]([C@H](CCCCCCCC(O4)(O5)O6)C)[C@]8(OC(=O)[C@]7([C@@H]2O)O8)C)COC(=O)C9=CC=CC=C9)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients