(1R)-20,25-dimethoxy-8,23-dioxa-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),14,18,20,22(33),24,26,31-tridecaene-6,21-diol
PubChem CID: 162909555
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-20,25-dimethoxy-8,23-dioxa-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),14,18,20,22(33),24,26,31-tridecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H32N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWEYISWYFYQDJC-RUZDIDTESA-N |
| Fcsp3 | 0.2647058823529412 |
| Logs | -6.659 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.515 |
| Compound Name | (1R)-20,25-dimethoxy-8,23-dioxa-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),14,18,20,22(33),24,26,31-tridecaene-6,21-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7816127428571455 |
| Inchi | InChI=1S/C34H32N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25,35,37-38H,9-14H2,1-2H3/t25-/m1/s1 |
| Smiles | COC1=C2C=C3[C@@H](CC4=CC(=C(C=C4)O)OC5=CC=C(CC6=NCCC7=CC(=C(C(=C76)O2)O)OC)C=C5)NCCC3=C1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients