5,6,6',7,12-Pentamethoxy-2-methyl-1',2'-didehydroberbaman
PubChem CID: 494542
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| Compound Synonyms | pentamethoxy(methyl)[?], 5,6,6',7,12-Pentamethoxy-2-methyl-1',2'-didehydroberbaman |
|---|---|
| Topological Polar Surface Area | 80.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C38H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWNUNVSMOKMJMG-UHFFFAOYSA-N |
| Fcsp3 | 0.3421052631578947 |
| Logs | -6.39 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.91 |
| Compound Name | 5,6,6',7,12-Pentamethoxy-2-methyl-1',2'-didehydroberbaman |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.672391340425534 |
| Inchi | InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3 |
| Smiles | CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients