10,14,15-Trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-ol
PubChem CID: 5321904
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,14,15-trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H42N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRERZFJPBDZLNU-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.99 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.157 |
| Compound Name | 10,14,15-Trimethoxy-4,20-dimethyl-28-oxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-26-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.038497266666667 |
| Inchi | InChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(C3)C(=C(C=C7CCN6C)OC)OC)O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (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 Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients