[(1R,5R,8R,9S,11S,13R,14R,16R,17R,18S,19R)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
PubChem CID: 162851797
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,5R,8R,9S,11S,13R,14R,16R,17R,18S,19R)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSDJVVZNKHIOBC-PRVJHFKZSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.415 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.336 |
| Compound Name | [(1R,5R,8R,9S,11S,13R,14R,16R,17R,18S,19R)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 415.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0120860000000005 |
| Inchi | InChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3/t13-,14+,15-,16-,17+,19-,20+,21+,22-,23+,24-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@H]1C(=C)[C@]2(C[C@H]3[C@@]14C[C@]5([C@@H]6[C@]7(CCC[C@]6([C@@H]4[C@H]2O)[C@@H]3N5C7)C)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients