Lythrancine IV
PubChem CID: 6398554
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| Compound Synonyms | Lythrancine IV, CHEBI:229158, [(1R,14R,16S,21S,22R)-21,22-diacetyloxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl] acetate |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,14R,16S,21S,22R)-21,22-diacetyloxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C33H41NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEKIHSCHYFCIRU-PPYIFFAJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.351 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.056 |
| Compound Name | Lythrancine IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 579.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.324206571428574 |
| Inchi | InChI=1S/C33H41NO8/c1-19(35)40-25-12-9-22-10-13-30(38-4)26(15-22)27-16-23(11-14-31(27)39-5)29-18-32(41-20(2)36)33(42-21(3)37)28-8-6-7-24(17-25)34(28)29/h10-11,13-16,24-25,28-29,32-33H,6-9,12,17-18H2,1-5H3/t24-,25+,28?,29+,32+,33-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H](C5N4[C@H](C1)CCC5)OC(=O)C)OC(=O)C)OC |
| 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