(1S,14R)-9,20,21,25-tetramethoxy-15,30,30-trimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
PubChem CID: 15432817
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | KZQOMXKLASFQRY-JSOSNVBQSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | (1S,14R)-9,20,21,25-tetramethoxy-15,30,30-trimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 637.328 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 637.328 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 637.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14R)-9,20,21,25-tetramethoxy-15,30,30-trimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.116613740425533 |
| Inchi | InChI=1S/C39H45N2O6/c1-40-16-14-27-22-36(44-6)38(45-7)39-37(27)30(40)18-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)19-31-29-23-35(47-39)33(43-5)21-26(29)15-17-41(31,2)3/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C=C7CC[N+]6(C)C)OC)O3)C=C5)OC)OC |
| Xlogp | 6.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H45N2O6+ |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Source_db:cmaup_ingredients