Oxofangchirine
PubChem CID: 128108
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| Compound Synonyms | Oxofangchirine, 102516-53-0, 6,6',7,12-tetramethoxy-2-methyl-1',2',3',4'-tetradehydroberbaman-15'-one, 9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one, DTXSID40907660, CHEBI:132895, 16H-1,24:6,9-Dietheno-11,15-metheno-5H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-5-one, 16a,17,18,19-tetrahydro-12,21,22,26-tetramethoxy-17-methyl-, (+)- |
|---|---|
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C37H34N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INUHRHLZFLIFNB-UHFFFAOYSA-N |
| Fcsp3 | 0.2432432432432432 |
| Logs | -3.897 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.504 |
| Compound Name | Oxofangchirine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.237 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.114787982608698 |
| Inchi | InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(O3)C=C76)OC)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients