(1S,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one
PubChem CID: 44577168
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| Compound Synonyms | periglaucine A, CHEMBL512458, 1025023-04-4 |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QJDYNQYLCIPODD-SWBPCFCJSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.422 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.737 |
| Compound Name | (1S,11R,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.634855444444445 |
| Inchi | InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17-,18+,19+,20-/m1/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@H](C5=CC6=C(C=C52)OCO6)O[C@@]4([C@@H](C(=O)C3)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pericampylus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients