Racemosidine A
PubChem CID: 46872237
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| Compound Synonyms | RACEMOSIDINE A, (-)-Racemosidine A, UNII-9AI859BHFU, 9AI859BHFU, 1236805-03-0, 1H-23,20-(Epoxymethano)-11,13:18,21-dietheno-5,9-metheno-14H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-8-ol, 2,3,3a,4,15,16,16a,17-octahydro-24,31-dimethoxy-3,16-dimethyl-, (3aR,16aR)-, (1R,16R)-26,37-dimethoxy-15,31-dimethyl-8,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.29,12.13,7.118,22.011,16.025,33.028,32]octatriaconta-3(38),4,6,9(37),10,12(36),18(35),19,21,25,27,32-dodecaen-6-ol, (1R,16R)-26,37-dimethoxy-15,31-dimethyl-8,24,34-trioxa-15,31-diazaoctacyclo(19.10.3.29,12.13,7.118,22.011,16.025,33.028,32)octatriaconta-3(38),4,6,9(37),10,12(36),18(35),19,21,25,27,32-dodecaen-6-ol, CHEMBL1172568, AKOS040753697, Q27272275 |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,16R)-26,37-dimethoxy-15,31-dimethyl-8,24,34-trioxa-15,31-diazaoctacyclo[19.10.3.29,12.13,7.118,22.011,16.025,33.028,32]octatriaconta-3(38),4,6,9(37),10,12(36),18(35),19,21,25,27,32-dodecaen-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C37H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQWDLZVYIHGYLN-VSGBNLITSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.965 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.751 |
| Compound Name | Racemosidine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.587624466666669 |
| Inchi | InChI=1S/C37H38N2O6/c1-38-11-9-23-17-32(41-3)33-19-26(23)27(38)14-21-6-8-30-25(13-21)20-43-36-34(42-4)18-24-10-12-39(2)28(35(24)37(36)45-30)15-22-5-7-29(40)31(16-22)44-33/h5-8,13,16-19,27-28,40H,9-12,14-15,20H2,1-4H3/t27-,28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC5=C(C=C4)OC6=C7[C@@H](CC8=CC(=C(C=C8)O)O3)N(CCC7=CC(=C6OC5)OC)C)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients