(1S,4R,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosane-2,18-dione
PubChem CID: 127030577
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| Compound Synonyms | CHEMBL3781575 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXZDLIZHUBSGHR-FFRLOYEPSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.335 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.788 |
| Compound Name | (1S,4R,6R,8S,11S,12R,16S,19S)-13,13-dimethyl-3-methylidene-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosane-2,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5251234000000005 |
| Inchi | InChI=1S/C20H24O5/c1-9-10-6-11-13-19(7-10,15(9)21)17(22)25-12-4-5-18(2,3)14-16(24-11)23-8-20(12,13)14/h10-14,16H,1,4-8H2,2-3H3/t10-,11+,12-,13+,14+,16-,19-,20-/m0/s1 |
| Smiles | CC1(CC[C@H]2[C@@]34[C@@H]1[C@@H](OC3)O[C@H]5[C@@H]4[C@]6(C[C@H](C5)C(=C)C6=O)C(=O)O2)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients