(1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione
PubChem CID: 155560989
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| Compound Synonyms | CHEMBL4575063, BDBM50514579 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C33H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCGZKMMONATZSY-PXJLLHMESA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.682 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.192 |
| Compound Name | (1S,8R,11S,13R)-5-benzoyl-8,14,14-trimethyl-3,3-bis(3-methylbut-2-enyl)-7-oxatetracyclo[9.2.1.01,6.08,13]tetradec-5-ene-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.336509800000002 |
| Inchi | InChI=1S/C33H40O4/c1-20(2)13-17-32(18-14-21(3)4)27(35)25(26(34)22-11-9-8-10-12-22)28-33(29(32)36)24-19-23(30(33,5)6)15-16-31(24,7)37-28/h8-14,23-24H,15-19H2,1-7H3/t23-,24-,31+,33-/m0/s1 |
| Smiles | CC(=CCC1(C(=O)C(=C2[C@]3(C1=O)[C@H]4C[C@@H](C3(C)C)CC[C@]4(O2)C)C(=O)C5=CC=CC=C5)CC=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients