(1S,3S,5R,8R,9S,10S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol
PubChem CID: 162868282
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3S,5R,8R,9S,10S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIWJSAMCEMZIDO-LSQMAHDWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.081 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.793 |
| Compound Name | (1S,3S,5R,8R,9S,10S,11R,14R,16S,17R,18R,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1786280000000002 |
| Inchi | InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@]34[C@@H]1[C@@H]5C[C@]67[C@H]3[C@@H]([C@H]([C@H]([C@@H]6[C@H]4N5C2)O)C(=C)C7)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Pirifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients