(12S,26S)-4,5,17,31-tetramethoxy-11,27-dimethyl-2,19,33,35-tetraoxa-11,27-diazaoctacyclo[24.10.1.114,18.120,24.03,8.07,12.030,37.032,36]nonatriaconta-1(36),3(8),4,6,14(39),15,17,20,22,24(38),30(37),31-dodecaene
PubChem CID: 5321901
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,26S)-4,5,17,31-tetramethoxy-11,27-dimethyl-2,19,33,35-tetraoxa-11,27-diazaoctacyclo[24.10.1.114,18.120,24.03,8.07,12.030,37.032,36]nonatriaconta-1(36),3(8),4,6,14(39),15,17,20,22,24(38),30(37),31-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C39H42N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVTMSPVWECSHQM-VMPREFPWSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -6.026 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.947 |
| Compound Name | (12S,26S)-4,5,17,31-tetramethoxy-11,27-dimethyl-2,19,33,35-tetraoxa-11,27-diazaoctacyclo[24.10.1.114,18.120,24.03,8.07,12.030,37.032,36]nonatriaconta-1(36),3(8),4,6,14(39),15,17,20,22,24(38),30(37),31-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.154829179591838 |
| Inchi | InChI=1S/C39H42N2O8/c1-40-14-12-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)13-15-41(2)29(33)18-22-8-7-9-24(16-22)48-31-19-23(17-28(27)40)10-11-30(31)42-3/h7-11,16,19-20,28-29H,12-15,17-18,21H2,1-6H3/t28-,29-/m0/s1 |
| Smiles | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C8C(=C7O3)OCO8)OC)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 - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients