(1R,12S,13S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,15-diol
PubChem CID: 162989601
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| Topological Polar Surface Area | 80.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,12S,13S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H19NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWDWPBLTGUWECU-NXXSPTCGSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.277 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.483 |
| Compound Name | (1R,12S,13S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-12,15-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5930014888888895 |
| Inchi | InChI=1S/C20H19NO6/c1-21-6-11-17(13(23)5-16-20(11)27-8-26-16)18-12(22)2-9-3-14-15(25-7-24-14)4-10(9)19(18)21/h3-5,12,18-19,22-23H,2,6-8H2,1H3/t12-,18-,19-/m0/s1 |
| Smiles | CN1CC2=C([C@H]3[C@@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5)C(=CC6=C2OCO6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients