(3S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
PubChem CID: 5318053
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C17H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGQPIOQRPAGNGB-HGQARUDJSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.111 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 315.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 315.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4416584782608695 |
| Inchi | InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11?,14?,15-,16?/m1/s1 |
| Smiles | CN1CCC2=CC(C3C([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients