(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12,13-dihydroxy-2,16-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione
PubChem CID: 162871338
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12,13-dihydroxy-2,16-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGUFCQCRKIFYQV-NPYFDVPQSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.181 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.136 |
| Compound Name | (1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12,13-dihydroxy-2,16-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadecane-6,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.070048037037038 |
| Inchi | InChI=1S/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12+,13+,14+,15+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1C[C@H]3[C@@]4([C@H]2CC[C@@H]([C@@]4(C(=O)O3)O)O)C)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients