(1R,2R,3S,4R,5R,7S,10S,13S)-3,4-dihydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecan-9-one
PubChem CID: 102292237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3S,4R,5R,7S,10S,13S)-3,4-dihydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H23NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWIUDIBDMNEYEZ-XJPYDSHKSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.23 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.581 |
| Compound Name | (1R,2R,3S,4R,5R,7S,10S,13S)-3,4-dihydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 293.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7911505999999995 |
| Inchi | InChI=1S/C16H23NO4/c1-8-6-9-13(19)14(20)16-10(17-5-3-12(16)21-17)2-4-15(9,16)11(18)7-8/h8-10,12-14,19-20H,2-7H2,1H3/t8-,9-,10-,12+,13+,14+,15+,16+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H]([C@H]([C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients