[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylprop-2-enoate
PubChem CID: 162666822
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4785889 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGIIBXCKXYWDHD-URHIUOAWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.699 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.014 |
| Compound Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.539291204255321 |
| Inchi | InChI=1S/C36H48O11/c1-18(2)33(40)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(39)42-10)36(32,8)29-19(3)23(13-24(29)41-9)22-11-12-43-16-22/h11-12,16,23-27,30-32H,1,13-15,17H2,2-10H3/t23-,24+,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1 |
| Smiles | CC1=C([C@H](C[C@H]1C2=COC=C2)OC)[C@]3([C@@H]([C@]4([C@H](C[C@H]([C@@]5([C@@H]4[C@H]([C@H]3OC(=O)C(=C)C)OC5)C)OC(=O)C)OC(=O)C)C)CC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients