10,26-Bis(chloromethyl)-4,15,16,20-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazoniaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene
PubChem CID: 5316652
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,26-bis(chloromethyl)-4,15,16,20-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazoniaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Is Pains | False |
| Molecular Formula | C40H46Cl2N2O6+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFXNUZKIUPEJCX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 10,26-Bis(chloromethyl)-4,15,16,20-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazoniaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.273 |
| Formal Charge | 2.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 720.273 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 721.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.3579764 |
| Inchi | InChI=1S/C40H46Cl2N2O6/c1-43(23-41)17-15-27-10-14-33(46-4)38-36(27)30(43)19-25-7-11-29(12-8-25)49-34-21-26(9-13-32(34)45-3)20-31-37-28(16-18-44(31,2)24-42)22-35(47-5)39(48-6)40(37)50-38/h7-14,21-22,30-31H,15-20,23-24H2,1-6H3/q+2 |
| Smiles | C[N+]1(CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C(=C(C=C7CC[N+]6(C)CCl)OC)OC)OC3=C(C=C2)OC)OC)CCl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients