Stebisimine
PubChem CID: 3083913
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| Compound Synonyms | Stebisimine, 5692-04-6, DTXSID70205464, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,18,19-tetrahydro-9,21,22,26-tetramethoxy-, 6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene, 6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene, DTXCID70127955 |
|---|---|
| Topological Polar Surface Area | 80.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C36H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPHBQUYBKOCYSQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.943 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.076 |
| Compound Name | Stebisimine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1509275636363645 |
| Inchi | InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3 |
| Smiles | COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all