(22S)-17,18,22-trimethoxy-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: 163004444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (22S)-17,18,22-trimethoxy-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 | 3.6 |
| Molecular Formula | C24H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWSZNYHUCXFZPZ-QHCPKHFHSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -5.359 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.216 |
| Compound Name | (22S)-17,18,22-trimethoxy-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 | 422.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.740920083870969 |
| Inchi | InChI=1S/C24H22O7/c1-24(2)9-8-12-15(31-24)7-6-13-20(25)19-14-10-17(26-3)18(27-4)11-16(14)29-23(28-5)22(19)30-21(12)13/h6-11,23H,1-5H3/t23-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5O[C@@H]4OC)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