(1R,3S,9S,11S)-7-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID: 90671003
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| Compound Synonyms | CHEMBL3236498 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,9S,11S)-7-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYEDIWQWXUMSFR-CJSFGEJJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (1R,3S,9S,11S)-7-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4,4,10,10-tetramethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.02624490526316 |
| Inchi | InChI=1S/C33H42O5/c1-20(2)12-11-13-21(3)16-17-23-18-33-19-24(34)32(6,7)38-30(33)25(27(35)22-14-9-8-10-15-22)28(36)26(29(33)37)31(23,4)5/h8-10,12,14-16,23-24,26,34H,11,13,17-19H2,1-7H3/b21-16+/t23-,24-,26+,33-/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@H]1C[C@@]23C[C@@H](C(OC2=C(C(=O)[C@H](C3=O)C1(C)C)C(=O)C4=CC=CC=C4)(C)C)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients