(1S,13R)-19,20,24-trimethoxy-14,29-dimethyl-7,22-dioxa-14,29-diazaheptacyclo[21.6.2.23,6.28,11.113,17.026,30.021,32]hexatriaconta-3(36),4,6(35),8(34),9,11(33),17,19,21(32),23,25,30-dodecaene
PubChem CID: 163042492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13R)-19,20,24-trimethoxy-14,29-dimethyl-7,22-dioxa-14,29-diazaheptacyclo[21.6.2.23,6.28,11.113,17.026,30.021,32]hexatriaconta-3(36),4,6(35),8(34),9,11(33),17,19,21(32),23,25,30-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C37H40N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEXRTAGZMFHGHD-IOWSJCHKSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -6.213 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.113 |
| Compound Name | (1S,13R)-19,20,24-trimethoxy-14,29-dimethyl-7,22-dioxa-14,29-diazaheptacyclo[21.6.2.23,6.28,11.113,17.026,30.021,32]hexatriaconta-3(36),4,6(35),8(34),9,11(33),17,19,21(32),23,25,30-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.294 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.935299563636366 |
| Inchi | InChI=1S/C37H40N2O5/c1-38-16-14-25-20-32(40-3)33-22-29(25)30(38)18-23-6-10-27(11-7-23)43-28-12-8-24(9-13-28)19-31-35-26(15-17-39(31)2)21-34(41-4)36(42-5)37(35)44-33/h6-13,20-22,30-31H,14-19H2,1-5H3/t30-,31+/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)C=C5)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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