(8S,11R)-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraen-11-ol
PubChem CID: 5320720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,11R)-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraen-11-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AKMIHNAUTMLDGR-XHNVJUCFSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.0 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.697 |
| Compound Name | (8S,11R)-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraen-11-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8097856307692313 |
| Inchi | InChI=1S/C20H25NO5/c1-21-10-9-18-8-7-15(24-3)20(22)19(18,21)11-14(26-20)12-5-6-13(23-2)17(25-4)16(12)18/h5-7,14,22H,8-11H2,1-4H3/t14-,18?,19?,20-/m0/s1 |
| Smiles | CN1CCC23C14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4(C(=CC3)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients