(1S,14R)-10-(diethylaminomethyl)-20,21,25-trimethoxy-15,30-dimethyl-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(34),9,11,18,20,22(33),24,26,31-dodecaen-9-ol
PubChem CID: 155567943
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| Compound Synonyms | CHEMBL4590539, BDBM50508728 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14R)-10-(diethylaminomethyl)-20,21,25-trimethoxy-15,30-dimethyl-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(34),9,11,18,20,22(33),24,26,31-dodecaen-9-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT1591, NPT204 |
| Xlogp | 6.9 |
| Molecular Formula | C42H51N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJBJIWASMVFSOF-SZAHLOSFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.615 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.95 |
| Compound Name | (1S,14R)-10-(diethylaminomethyl)-20,21,25-trimethoxy-15,30-dimethyl-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(34),9,11,18,20,22(33),24,26,31-dodecaen-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 693.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 693.378 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 693.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.381622294117648 |
| Inchi | InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1 |
| Smiles | CCN(CC)CC1=C(C2=CC(=C1)C[C@@H]3C4=C(C(=C(C=C4CCN3C)OC)OC)OC5=C(C=C6CCN([C@H](C6=C5)CC7=CC=C(O2)C=C7)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients