4,16,21-Trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaen-20-ol
PubChem CID: 5318084
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,16,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaen-20-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C37H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MONIRWNCXRAPAW-UHFFFAOYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.22 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.002 |
| Compound Name | 4,16,21-Trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.113,17.119,23.09,14.027,34]hexatriaconta-1(31),3,5,7(36),13(35),14,16,19(34),20,22,29,32-dodecaen-20-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.805023666666668 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-31(42-4)21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(O3)C=C7CCN6C)OC)OC)O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients