(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6.0^{8,20.0^{14,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol
PubChem CID: 3467447
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| Compound Synonyms | (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6.0^{8,20.0^{14,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol, CHEMBL254549, C09380, AC1L9CEQ, EAA03051, 7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol |
|---|---|
| Topological Polar Surface Area | 69.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZXIOJQNDYKPCE-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.014 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.35 |
| Compound Name | (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6.0^{8,20.0^{14,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7042506000000004 |
| Inchi | InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3 |
| Smiles | COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients