Oxocalycinine
PubChem CID: 135540944
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| Compound Synonyms | Oxocalycinine, 18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, 18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one, CHEMBL441882 |
|---|---|
| Topological Polar Surface Area | 77.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-hydroxy-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H11NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COUOXHXNZGNBKD-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -6.69 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.865 |
| Compound Name | Oxocalycinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.064 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 321.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.149318933333334 |
| Inchi | InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,20H,7H2,1H3 |
| Smiles | COC1=CC2=C(C(=C1)O)C3=C4C(=CC5=C3OCO5)C=CN=C4C2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients