4,14-Dihydroxy-13-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID: 10757387
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| Topological Polar Surface Area | 99.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,14-dihydroxy-13-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H13NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPLABVRZSBPKCL-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.907 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.329 |
| Compound Name | 4,14-Dihydroxy-13-(hydroxymethyl)-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.079 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9469513826086953 |
| Inchi | InChI=1S/C17H13NO5/c1-23-16-12-9-5-8(20)3-2-7(9)4-11-14(12)13(17(22)18-11)10(6-19)15(16)21/h2-5,19-21H,6H2,1H3,(H,18,22) |
| Smiles | COC1=C(C(=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients