[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dibenzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 44351294
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| Compound Synonyms | CHEMBL339932 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dibenzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C43H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEBZMHDMMYBUMR-CIHWGAIESA-N |
| Fcsp3 | 0.3720930232558139 |
| Logs | -4.601 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.618 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dibenzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 704.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.376813046153849 |
| Inchi | InChI=1S/C43H44O9/c1-25-32(45)24-31-36(49-27(3)44)35-26(2)33(50-39(46)28-16-10-7-11-17-28)22-23-43(35,6)38(52-41(48)30-20-14-9-15-21-30)37(34(25)42(31,4)5)51-40(47)29-18-12-8-13-19-29/h7-21,31,33,35-38H,2,22-24H2,1,3-6H3/t31-,33-,35-,36+,37+,38-,43+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients