(2R,5E,7R,8S,19S,22E,23S,24S,36R)-5,22-di(ethylidene)-36-methoxycarbonyl-7-methyl-7-oxido-17,20,25-triaza-7-azoniadecacyclo[18.11.2.12,10.14,8.119,23.01,18.011,16.018,25.026,31.017,35]hexatriaconta-10(35),11,13,15,26,28,30-heptaene-24-carboxylic acid
PubChem CID: 137634553
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| Compound Synonyms | CHEMBL4061781 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,5E,7R,8S,19S,22E,23S,24S,36R)-5,22-di(ethylidene)-36-methoxycarbonyl-7-methyl-7-oxido-17,20,25-triaza-7-azoniadecacyclo[18.11.2.12,10.14,8.119,23.01,18.011,16.018,25.026,31.017,35]hexatriaconta-10(35),11,13,15,26,28,30-heptaene-24-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C40H44N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCPGHVYZEYNHDM-DZNMIIIGSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.258 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.073 |
| Compound Name | (2R,5E,7R,8S,19S,22E,23S,24S,36R)-5,22-di(ethylidene)-36-methoxycarbonyl-7-methyl-7-oxido-17,20,25-triaza-7-azoniadecacyclo[18.11.2.12,10.14,8.119,23.01,18.011,16.018,25.026,31.017,35]hexatriaconta-10(35),11,13,15,26,28,30-heptaene-24-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.331 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9546836122449 |
| Inchi | InChI=1S/C40H44N4O5/c1-5-22-20-41-16-15-39-28-12-8-10-14-31(28)43-36(37(45)46)26(22)19-33(41)40(39,43)42-30-13-9-7-11-24(30)27-18-32-34(38(47)49-4)25(17-29(39)35(27)42)23(6-2)21-44(32,3)48/h5-14,25-26,29,32-34,36H,15-21H2,1-4H3,(H,45,46)/b22-5-,23-6-/t25?,26-,29-,32-,33-,34+,36-,39?,40?,44+/m0/s1 |
| Smiles | C/C=C\1/CN2CCC34[C@H]5CC\6[C@H]([C@H](CC7=C5N(C38[C@@H]2C[C@@H]1[C@H](N8C9=CC=CC=C49)C(=O)O)C1=CC=CC=C71)[N@+](C/C6=C/C)(C)[O-])C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients