(1S,14S,30R)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-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-dodecaen-21-ol
PubChem CID: 102121829
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | UHNJSPPHBVEANW-HSHANODTSA-N |
| Fcsp3 | 0.3513513513513513 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Compound Name | (1S,14S,30R)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-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-dodecaen-21-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.284 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 624.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,14S,30R)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-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-dodecaen-21-ol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.54283775652174 |
| Inchi | InChI=1S/C37H40N2O7/c1-38-14-12-25-20-34(44-5)36(40)37-35(25)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-27-21-33(46-37)31(43-4)19-24(27)13-15-39(29,2)41/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39+/m0/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)[O-])OC)O3)C=C5)O)OC |
| Xlogp | 5.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H40N2O7 |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients