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(14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-14-methyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline

PubChem CID: 14488278

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Compound Synonyms (14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-14-methyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 123854-64-8
Topological Polar Surface Area 70.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (14S,27R)-22,33-dimethoxy-28-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
Prediction Hob 0.0
Xlogp 6.1
Molecular Formula C36H36N2O6
Prediction Swissadme 0.0
Inchi Key YDDGBJGRSLHCOE-WUFINQPMSA-N
Fcsp3 0.3333333333333333
Logs -6.527
Rotatable Bond Count 2.0
Logd 3.598
Compound Name (14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-14-methyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2 inverted exclamation marka,3 inverted exclamation marka:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline
Prediction Hob Swissadme 0.0
Exact Mass 592.257
Formal Charge 0.0
Monoisotopic Mass 592.257
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 592.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -7.610426763636364
Inchi InChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m0/s1
Smiles CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=C(O3)C8=C(C=C7CCN6)OCO8)C=C5)OC
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients
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