(22S)-22-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
PubChem CID: 163043659
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (22S)-22-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOMKOGNUPUNXPC-QFIPXVFZSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -4.997 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.989 |
| Compound Name | (22S)-22-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.392483866666668 |
| Inchi | InChI=1S/C23H20O7/c1-23(2)8-7-11-14(30-23)6-5-12-19(24)18-13-9-16(26-3)17(27-4)10-15(13)28-22(25)21(18)29-20(11)12/h5-10,22,25H,1-4H3/t22-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5O[C@@H]4O)OC)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients