(17S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one
PubChem CID: 5318920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C26H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYMSMTOEKVDTDB-WBTXTPOCSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.934 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.55 |
| Compound Name | (17S)-9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26)-hexaen-15-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 | -5.426123200000001 |
| Inchi | InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3/t17?,18-,21?/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C3C[C@H](CC4N3CCCC4)OC(=O)CCC5=CC2=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients