(1R,11S,12R,13R)-13,24-dimethyl-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-11,12-diol
PubChem CID: 162962878
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | TXNTUVMTISSRLP-FYZZASKESA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | (1R,11S,12R,13R)-13,24-dimethyl-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-11,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11S,12R,13R)-13,24-dimethyl-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-11,12-diol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.535922857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-21-13-3-4-14-18(28-9-25-14)12(13)7-22(2)19(21)11-6-16-15(26-8-27-16)5-10(11)17(23)20(21)24/h3-6,17,19-20,23-24H,7-9H2,1-2H3/t17-,19+,20-,21+/m0/s1 |
| Smiles | C[C@]12[C@H]([C@H](C3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H21NO6 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients