Racemosinine B
PubChem CID: 46872349
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| Compound Synonyms | RACEMOSININE B, (+)-Racemosinine B, UNII-ZQ5WI8AP9O, ZQ5WI8AP9O, 1236805-09-6, 2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5-tetrahydro-21,26-dimethoxy-4-methyl-, (4aR)-, (1R)-20,25-dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaene-6,21-diol, (1R)-20,25-dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaene-6,21-diol, CHEMBL1172571, Q27295843 |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-20,25-dimethoxy-30-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),14,16,18,20,22(33),24,26,31-tetradecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C35H32N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWVLBPQSZKHZHU-HHHXNRCGSA-N |
| Fcsp3 | 0.2285714285714285 |
| Logs | -5.6 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.872 |
| Compound Name | Racemosinine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.727784265116281 |
| Inchi | InChI=1S/C35H32N2O6/c1-37-13-11-22-17-30(40-2)31-19-25(22)27(37)15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(41-3)34(39)35(33)43-31/h4-10,12,16-19,27,38-39H,11,13-15H2,1-3H3/t27-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NC=CC7=CC(=C(C(=C67)O3)O)OC)C=C5)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients