(1S,6S,9R,10S,13S)-3-benzoyl-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID: 145978868
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| Compound Synonyms | CHEMBL4283100 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,9R,10S,13S)-3-benzoyl-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C34H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKYCAQCWVPVSQJ-XJXBXAFGSA-N |
| Fcsp3 | 0.5588235294117647 |
| Logs | -5.351 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.705 |
| Compound Name | (1S,6S,9R,10S,13S)-3-benzoyl-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-10,13-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.286616353846156 |
| Inchi | InChI=1S/C34H44O5/c1-21(2)14-15-24-20-32(7)28(36)26(27(35)23-12-10-9-11-13-23)29-34(30(32)37,19-16-22(3)4)33(24,8)18-17-25(39-29)31(5,6)38/h9-14,16,24-25,38H,15,17-20H2,1-8H3/t24-,25-,32+,33+,34-/m0/s1 |
| Smiles | CC(=CC[C@H]1C[C@@]2(C(=O)C(=C3[C@@](C2=O)([C@@]1(CC[C@H](O3)C(C)(C)O)C)CC=C(C)C)C(=O)C4=CC=CC=C4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients