(-)-Thalrugosinone
PubChem CID: 156018
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-Thalrugosinone, Thalrugosinone, 73609-02-6, Thalidasan-2-carboxaldehyde, 6,6',7,7',12-pentamethoxy-2'-methyl-, 19H-2,3,7-(1,3)Butadien(1)yl(4)ylidene-9,12-etheno-14,18-metheno-4H-pyrido(2,3,4-tu)-1,13,6-benzodioxaazacyclodocosine-20(19aH)-carboxaldehyde, 5,6,7,8,21,22-hexahydro-15,24,25,31,32-pentamethoxy-6-methyl-, (7S,19aS)- |
|---|---|
| Topological Polar Surface Area | 88.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,22S)-10,11,15,16,27-pentamethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene-21-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C39H42N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIILLLVYACXZTR-KYJUHHDHSA-N |
| Fcsp3 | 0.358974358974359 |
| Logs | -6.581 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.831 |
| Compound Name | (-)-Thalrugosinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.294 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.789729179591838 |
| Inchi | InChI=1S/C39H42N2O8/c1-40-15-14-27-28-21-34(45-4)37(46-5)36(27)49-39-35-25(20-33(44-3)38(39)47-6)13-16-41(22-42)30(35)18-24-9-12-31(43-2)32(19-24)48-26-10-7-23(8-11-26)17-29(28)40/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C=O)OC)OC)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients