(1R,2S,3S,5R,6R,8R,9S,11R,14S,16S,17S,18S,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,3,6,18,19-pentol
PubChem CID: 163000494
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3S,5R,6R,8R,9S,11R,14S,16S,17S,18S,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,3,6,18,19-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYKNIVFBYDPFLR-QYUNZQLGSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.621 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.293 |
| Compound Name | (1R,2S,3S,5R,6R,8R,9S,11R,14S,16S,17S,18S,19R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,3,6,18,19-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 361.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3816155999999995 |
| Inchi | InChI=1S/C20H27NO5/c1-7-4-18-5-10-12-17(2)6-11(22)15(24)19(12)13(21(10)16(17)25)9(18)3-8(7)14(23)20(18,19)26/h8-16,22-26H,1,3-6H2,2H3/t8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H]([C@H]([C@]34[C@@H]1[C@@H]5C[C@]67[C@]3([C@@H]([C@H](C[C@@H]6[C@H]4N5[C@@H]2O)C(=C)C7)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Pirifera (Plant) Rel Props:Source_db:cmaup_ingredients