(1S,14R)-20,25-dimethoxy-15,30-dimethyl-8-oxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
PubChem CID: 162838126
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14R)-20,25-dimethoxy-15,30-dimethyl-8-oxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C37H40N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAYMPFKYWUYPSQ-IOWSJCHKSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.742 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.942 |
| Compound Name | (1S,14R)-20,25-dimethoxy-15,30-dimethyl-8-oxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.294 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8310987636363665 |
| Inchi | InChI=1S/C37H40N2O5/c1-38-13-11-24-20-33(42-3)26-18-28(24)30(38)16-23-7-10-32(40)34(17-23)44-27-8-5-22(6-9-27)15-31-36-25(12-14-39(31)2)21-35(43-4)37(41)29(36)19-26/h5-10,17-18,20-21,30-31,40-41H,11-16,19H2,1-4H3/t30-,31+/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)C3)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients