[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-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: 127038357
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3740654 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| 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)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-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 | 12.7 |
| Molecular Formula | C53H76O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APKYYTBONCSMNP-NIBKUNGVSA-N |
| Fcsp3 | 0.7924528301886793 |
| Logs | -4.033 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.34 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-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 | 904.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.534 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 905.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.044217492307691 |
| Inchi | InChI=1S/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-39(54)59-34-50-44(60-50)41-43-49(35(2)3)32-38(33-58-45(55)37-28-23-21-24-29-37)52(41)42-40(48(5)62-47(57)53(42,63-48)46(50)56)36(4)27-22-18-17-20-26-31-51(61-43,64-49)65-52/h21,23-24,28-29,36,38,40-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,40+,41+,42-,43+,44-,46+,48-,49+,50-,51?,52+,53-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=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 | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients