Racemosinine A
PubChem CID: 46872348
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| Compound Synonyms | Racemosinine A, (+)-Racemosinine A, UNII-2K4HYW7Q31, 2K4HYW7Q31, 1236805-08-5, 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,5,16a,17,18,19-octahydro-21,26-dimethoxy-4-methyl-, (4aR,16aS)-, (1R,14S)-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),18,20,22(33),24,26,31-dodecaene-6,21-diol, (1R,14S)-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),18,20,22(33),24,26,31-dodecaene-6,21-diol, Q27254853 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,14S)-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),18,20,22(33),24,26,31-dodecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C35H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQNHXSCEVWBPSL-RRPNLBNLSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -3.027 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.751 |
| Compound Name | Racemosinine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.211445455813955 |
| Inchi | InChI=1S/C35H36N2O6/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/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)C=C5)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Source_db:cmaup_ingredients