CID 417377
PubChem CID: 417377
Connections displayed (default: 10).
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| Compound Synonyms | NSC90285, NSC-90285 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C39H44N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVQMVSCWYACSCP-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.737 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.468 |
| Compound Name | CID 417377 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.1104856 |
| Inchi | InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thalictrum Squarrosum (Plant) Rel Props:Source_db:cmaup_ingredients