Lythrancepine I
PubChem CID: 5319138
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| Compound Synonyms | Lythrancepine I, CHEBI:229156, 5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaene-14,22-diol |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaene-14,22-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H35NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGYYIDCLTXFNGW-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.531 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.124 |
| Compound Name | Lythrancepine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.257 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.432696 |
| Inchi | InChI=1S/C27H35NO4/c1-31-26-10-7-17-6-9-21(29)14-19-4-3-5-20-15-22(30)16-25(28(19)20)18-8-11-27(32-2)24(13-18)23(26)12-17/h7-8,10-13,19-22,25,29-30H,3-6,9,14-16H2,1-2H3 |
| Smiles | COC1=C2C=C(CCC(CC3CCCC4N3C(CC(C4)O)C5=CC2=C(C=C5)OC)O)C=C1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients