(12S,33S)-4,5,20,30,31-pentamethoxy-11,33-dimethyl-2,18-dioxa-11,25-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.028,32]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),28,30-dodecaene
PubChem CID: 5321911
Connections displayed (default: 10).
Loading graph...
| 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 | 2.0 |
| Iupac Name | (12S,33S)-4,5,20,30,31-pentamethoxy-11,33-dimethyl-2,18-dioxa-11,25-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.028,32]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),28,30-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C39H44N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSHKGRVWORFNPW-JHOBJCJYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -6.002 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.935 |
| Compound Name | (12S,33S)-4,5,20,30,31-pentamethoxy-11,33-dimethyl-2,18-dioxa-11,25-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.028,32]hexatriaconta-1(32),3(8),4,6,14(36),15,17(35),19,21,23(34),28,30-dodecaene |
| 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 | -8.047485600000002 |
| Inchi | InChI=1S/C39H44N2O7/c1-23-35-26-14-17-41(23)22-25-10-13-31(42-3)32(19-25)47-27-11-8-24(9-12-27)18-30-29-21-34(44-5)37(45-6)36(28(29)15-16-40(30)2)48-39(35)38(46-7)33(20-26)43-4/h8-13,19-21,23,30H,14-18,22H2,1-7H3/t23-,30-/m0/s1 |
| Smiles | C[C@H]1C2=C3C(=C(C=C2CCN1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=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 Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients