(12S,16S,17R,19R,20S)-22-hydroxy-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione
PubChem CID: 54720923
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (12S,16S,17R,19R,20S)-22-hydroxy-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H25NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPSSQLUUDNCFLX-BIXGUHKGSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.407 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.908 |
| Compound Name | (12S,16S,17R,19R,20S)-22-hydroxy-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.767059000000001 |
| Inchi | InChI=1S/C22H25NO4/c1-10-8-23-9-11-3-4-14(24)16-12-5-6-27-21(26)17(12)18-19(16)22(11,2)15(23)7-13(10)20(18)25/h10-11,13,15,25H,3-9H2,1-2H3/t10-,11-,13-,15-,22-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC(=O)C4=C5[C@]3([C@H]2C[C@H]1C(=C5C6=C4CCOC6=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients