4,5,15,20-Tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(30),3(36),4,6,13,15,18,20,22(33),28,31,34-dodecaene
PubChem CID: 5318541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,15,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(30),3(36),4,6,13,15,18,20,22(33),28,31,34-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H42N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFYQEEKVWQQEDE-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.064 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.172 |
| Compound Name | 4,5,15,20-Tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(30),3(36),4,6,13,15,18,20,22(33),28,31,34-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-28(41-3)22-33-35(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-34(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-33)32(19-24)42-4/h7-12,19-22,29-30H,13-18H2,1-6H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC5=CC(=CC6=C5C(CC7=CC=C(O3)C=C7)N(CC6)C)OC)OC)OC)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients