(12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-ol
PubChem CID: 5317809
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HOPDFAWBFXSPSA-QMZNTLOPSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | (12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-ol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.947554296551726 |
| Inchi | InChI=1S/C22H24O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11,18,23H,5,8-9H2,1-4H3/t10-,11-,18?/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C([C@H]1C)O)OCO5)OC)OC)OCO3 |
| Xlogp | 3.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H24O7 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients