dimethyl (1R,2R,6R,14S,15R,16R,18R)-15-hydroxy-11-methoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7(12),8,10-triene-13,15-dicarboxylate
PubChem CID: 44575489
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL472220 |
|---|---|
| Topological Polar Surface Area | 97.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | dimethyl (1R,2R,6R,14S,15R,16R,18R)-15-hydroxy-11-methoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7(12),8,10-triene-13,15-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H28N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDZRCLAQKUZPLQ-CRCIRZBTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.761 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.901 |
| Compound Name | dimethyl (1R,2R,6R,14S,15R,16R,18R)-15-hydroxy-11-methoxy-17-oxa-3,13-diazaheptacyclo[12.6.2.01,16.02,6.03,18.06,14.07,12]docosa-7(12),8,10-triene-13,15-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.19 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.375714454545456 |
| Inchi | InChI=1S/C24H28N2O7/c1-30-14-6-4-5-13-16(14)26(20(28)32-3)23-10-9-21-8-7-15(25-12-11-22(13,23)17(21)25)33-18(21)24(23,29)19(27)31-2/h4-6,15,17-18,29H,7-12H2,1-3H3/t15-,17+,18-,21+,22-,23+,24-/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]34[C@]25CCN6[C@H]5[C@]7(CC[C@H]6O[C@H]7[C@]3(C(=O)OC)O)CC4)C(=O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients