N-Desmethylthalrugosidine
PubChem CID: 156760
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| Compound Synonyms | N-Desmethylthalrugosidine, Thalidasan-7-ol, 6,6',7',12-tetramethoxy-2'-methyl-, 74683-04-8, DTXSID80225658, Thalidasan-7-ol, 6,6,7,12-tetramethoxy-2-methyl-, (3S,22S)-10,11,16,27-tetramethoxy-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-dodecaen-15-ol, (3S,22S)-10,11,16,27-tetramethoxy-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-dodecaen-15-ol, CHEMBL3577068, DTXCID10148149 |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,22S)-10,11,16,27-tetramethoxy-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-dodecaen-15-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C37H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSEKZZNGEVAPPO-NSOVKSMOSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.649 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.74 |
| Compound Name | N-Desmethylthalrugosidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.51463775652174 |
| Inchi | InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)40)12-14-38-27(33)16-22-8-11-29(41-2)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28-/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=C7CCN6)OC)O)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients