[(1S,2R,4S,5R,6S,7S,8R,9S,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
PubChem CID: 155546905
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4533888 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7S,8R,9S,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C40H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCDFIURNRKYDLL-YWRXPCAZSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.003 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.026 |
| Compound Name | [(1S,2R,4S,5R,6S,7S,8R,9S,12R)-7,12-diacetyloxy-6-(acetyloxymethyl)-5-benzoyloxy-2,10,10-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.114075369811322 |
| Inchi | InChI=1S/C40H48O13/c1-9-22(2)35(44)51-31-30-33(48-25(5)42)40(53-38(30,7)8)23(3)20-29(50-36(45)27-16-12-10-13-17-27)32(52-37(46)28-18-14-11-15-19-28)39(40,21-47-24(4)41)34(31)49-26(6)43/h10-19,22-23,29-34H,9,20-21H2,1-8H3/t22-,23+,29-,30-,31+,32-,33+,34+,39-,40+/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1[C@H]2[C@H]([C@@]3([C@@H](C[C@@H]([C@@H]([C@]3([C@@H]1OC(=O)C)COC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C)OC2(C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients