13,26-Dimethoxy-10,23-bis(3,4,5-trimethoxyphenyl)-2,4,8,15,17,21-hexaoxapentacyclo[16.8.0.05,14.07,12.020,25]hexacosa-1(18),5(14),6,9,12,19,22,25-octaene-11,24-dione
PubChem CID: 102072575
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,26-dimethoxy-10,23-bis(3,4,5-trimethoxyphenyl)-2,4,8,15,17,21-hexaoxapentacyclo[16.8.0.05,14.07,12.020,25]hexacosa-1(18),5(14),6,9,12,19,22,25-octaene-11,24-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C40H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFVBCRJYIPNWDG-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.446 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.123 |
| Compound Name | 13,26-Dimethoxy-10,23-bis(3,4,5-trimethoxyphenyl)-2,4,8,15,17,21-hexaoxapentacyclo[16.8.0.05,14.07,12.020,25]hexacosa-1(18),5(14),6,9,12,19,22,25-octaene-11,24-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 772.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0270715428571435 |
| Inchi | InChI=1S/C40H36O16/c1-43-25-9-19(10-26(44-2)35(25)47-5)21-15-51-23-13-29-37(39(49-7)31(23)33(21)41)55-17-54-30-14-24-32(40(50-8)38(30)56-18-53-29)34(42)22(16-52-24)20-11-27(45-3)36(48-6)28(12-20)46-4/h9-16H,17-18H2,1-8H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCOC5=C(C(=C6C(=C5)OC=C(C6=O)C7=CC(=C(C(=C7)OC)OC)OC)OC)OCO4 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Yedoensis (Plant) Rel Props:Source_db:cmaup_ingredients