methyl (1S,6R,8S,9S)-8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate
PubChem CID: 162909924
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,6R,8S,9S)-8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCHKURIFOSYSNN-LOUJCGABSA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 2.0 |
| Compound Name | methyl (1S,6R,8S,9S)-8-hydroxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7117249999999995 |
| Inchi | InChI=1S/C17H23NO3/c1-21-16(20)11-8-12-10-14(19)13-4-2-6-18-7-3-5-17(12,13)15(18)9-11/h8-9,12-14,19H,2-7,10H2,1H3/t12-,13+,14-,17-/m0/s1 |
| Smiles | COC(=O)C1=C[C@H]2C[C@@H]([C@@H]3[C@]24CCCN(C4=C1)CCC3)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients