(12S,13S)-13,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
PubChem CID: 162976414
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S)-13,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYUJUDUQDIRMAJ-ROUUACIJSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.767 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.7 |
| Compound Name | (12S,13S)-13,16-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5001568000000005 |
| Inchi | InChI=1S/C19H19NO4/c1-21-11-3-4-12-13(8-11)18(22-2)17-15-10(5-6-20-17)7-14-19(16(12)15)24-9-23-14/h3-4,7-8,17-18,20H,5-6,9H2,1-2H3/t17-,18-/m0/s1 |
| Smiles | CO[C@@H]1[C@@H]2C3=C(C4=C1C=C(C=C4)OC)C5=C(C=C3CCN2)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients