[(1S,3S,5R,8R,9S,10S,11R,14R,16S,17R,18R,19S)-3,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
PubChem CID: 162910538
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| 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)-3,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKVZLLTXKOFKBB-AQEJQEHBSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.311 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.909 |
| Compound Name | [(1S,3S,5R,8R,9S,10S,11R,14R,16S,17R,18R,19S)-3,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6663574000000008 |
| Inchi | InChI=1S/C22H29NO4/c1-9-4-21-7-12-17-20(3)5-11(25)6-22(17)18(21)15(26)13(9)16(27-10(2)24)14(21)19(22)23(12)8-20/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H]([C@@H]3[C@@]4([C@H]1[C@@H]5[C@]36C[C@H](C[C@@]7([C@H]6[C@H](C4)N5C7)C)O)CC2=C)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