(25S)-4,5,30,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol
PubChem CID: 5321902
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (25S)-4,5,30,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C38H42N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDRBNVRVXXTEPD-ZSXSBBPPSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.958 |
| Compound Name | (25S)-4,5,30,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.889490540425532 |
| Inchi | InChI=1S/C38H42N2O7/c1-39-16-14-26-27-20-33(42-3)37(44-5)36(26)47-34-21-28-25(35(43-4)38(34)45-6)13-15-40(2)30(28)18-23-9-12-31(41)32(19-23)46-24-10-7-22(8-11-24)17-29(27)39/h7-12,19-21,29-30,41H,13-18H2,1-6H3/t29?,30-/m0/s1 |
| Smiles | CN1CCC2=C(C(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients