Racemosidine B
PubChem CID: 46872239
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| Compound Synonyms | RACEMOSIDINE B, (-)-Racemosidine B, UNII-2JZ26FQ58A, 2JZ26FQ58A, 1236805-06-3, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-9-ol, 2,3,13a,14,15,16,25,25a-octahydro-18,19,29-trimethoxy-1,14-dimethyl-, (13aS,25aR)-, CHEMBL1172570, Q27254841 |
|---|---|
| Topological Polar Surface Area | 72.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,16S)-9,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-10-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C37H40N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQFIZQYILFTDPW-WDYNHAJCSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.939 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.049 |
| Compound Name | Racemosidine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.289 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.805023666666668 |
| Inchi | InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(19-30(40)36(37)43-5)13-15-39(2)29(35)17-23-8-11-31(41-3)33(18-23)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5OC)O)C)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