(8S,16S)-4,5-dimethoxy-2,17-dioxa-9-azapentacyclo[19.2.2.13,7.18,16.09,14]heptacosa-1(23),3,5,7(27),21,24-hexaen-18-one
PubChem CID: 5319697
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,16S)-4,5-dimethoxy-2,17-dioxa-9-azapentacyclo[19.2.2.13,7.18,16.09,14]heptacosa-1(23),3,5,7(27),21,24-hexaen-18-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYPKMVJQIHUNPG-GFUWAVFVSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.637 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.651 |
| Compound Name | (8S,16S)-4,5-dimethoxy-2,17-dioxa-9-azapentacyclo[19.2.2.13,7.18,16.09,14]heptacosa-1(23),3,5,7(27),21,24-hexaen-18-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 437.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 437.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.589923200000001 |
| Inchi | InChI=1S/C26H31NO5/c1-29-23-13-18-14-24(26(23)30-2)31-20-9-6-17(7-10-20)8-11-25(28)32-21-15-19-5-3-4-12-27(19)22(18)16-21/h6-7,9-10,13-14,19,21-22H,3-5,8,11-12,15-16H2,1-2H3/t19?,21-,22-/m0/s1 |
| Smiles | COC1=CC2=CC(=C1OC)OC3=CC=C(CCC(=O)O[C@@H]4C[C@@H]2N5CCCCC5C4)C=C3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients