(1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-3,13-bis(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione
PubChem CID: 134150614
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| Compound Synonyms | CHEMBL3968606 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-3,13-bis(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTUIOLNIGLAULS-DVXSWTTMSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -5.12 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.057 |
| Compound Name | (1R,6R,9R,10S,13S)-6-(2-hydroxypropan-2-yl)-1,9-dimethyl-3,13-bis(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5712648000000025 |
| Inchi | InChI=1S/C31H46O5/c1-18(2)11-13-21-17-29(9)25(33)22(14-12-19(3)4)26-31(27(29)34,24(32)20(5)6)30(21,10)16-15-23(36-26)28(7,8)35/h11-12,20-21,23,35H,13-17H2,1-10H3/t21-,23+,29+,30+,31-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C3=C(C(=O)[C@](C1=O)(C[C@@H]([C@]2(CC[C@@H](O3)C(C)(C)O)C)CC=C(C)C)C)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients