9,20,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol
PubChem CID: 5322032
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C37H39N2O6+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJCMFVKPNHUORP-UHFFFAOYSA-O |
| Fcsp3 | 0.3243243243243243 |
| Logs | -5.417 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.824 |
| Compound Name | 9,20,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),14,18,20,22(33),24,26,31-tridecaen-21-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 607.281 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 607.281 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 607.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.346874066666668 |
| Inchi | InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28H,12-17H2,1-5H3/p+1 |
| Smiles | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6=[N+](CCC7=CC(=C(C(=C76)O3)O)OC)C)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients