(12S)-4-methoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(23),2,4,9,16,18(22)-hexaene
PubChem CID: 162853227
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-4-methoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(23),2,4,9,16,18(22)-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYSVDDOJZYIZTD-ZDUSSCGKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.713 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.792 |
| Compound Name | (12S)-4-methoxy-13-methyl-6,8,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.05,9.016,23.018,22]tricosa-1(23),2,4,9,16,18(22)-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.253157261538463 |
| Inchi | InChI=1S/C20H19NO5/c1-21-4-3-10-5-15-19(25-8-23-15)17-11-7-14(22-2)20-18(24-9-26-20)12(11)6-13(21)16(10)17/h5,7,13H,3-4,6,8-9H2,1-2H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C6C(=C(C=C54)OC)OCO6)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients