(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
PubChem CID: 5316597
Connections displayed (default: 10).
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| 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 | 1.0 |
| Iupac Name | (14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C37H40N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUNLCUCOOQVXQM-MBMZGMDYSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.087 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.705 |
| Compound Name | (14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol |
| 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 | -7.514637756521741 |
| Inchi | InChI=1S/C37H40N2O7/c1-39-15-13-23-19-30(42-3)32-20-26(23)28(39)17-21-6-9-24(10-7-21)45-31-18-22(8-11-29(31)41-2)16-27-33-25(12-14-38-27)34(40)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28?/m0/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6)C(=C(C(=C7O3)OC)OC)O)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients