8,17,18,30-Tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),7(39),8,13,16(21),17,19,27(38),28,30,33,36-dodecaene
PubChem CID: 5321917
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,17,18,30-tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),7(39),8,13,16(21),17,19,27(38),28,30,33,36-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C39H42N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPVVVGJEVFEYOG-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.08 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.982 |
| Compound Name | 8,17,18,30-Tetramethoxy-4,24-dimethyl-10,12,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.09,13.016,21.020,25.014,39]nonatriaconta-1(35),7(39),8,13,16(21),17,19,27(38),28,30,33,36-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.154829179591838 |
| Inchi | InChI=1S/C39H42N2O8/c1-40-15-13-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)14-16-41(2)29(33)17-22-7-10-24(11-8-22)48-31-19-23(18-28(27)40)9-12-30(31)42-3/h7-12,19-20,28-29H,13-18,21H2,1-6H3 |
| Smiles | CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C8C(=C2OC)OCO8)OC)OC)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients