[(1R,14R,16S)-21-acetyloxy-14-hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-22-yl] acetate
PubChem CID: 5319147
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,14R,16S)-21-acetyloxy-14-hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-22-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACYWTXFPIHCNKG-QKKKNDKMSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -5.645 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.963 |
| Compound Name | [(1R,14R,16S)-21-acetyloxy-14-hydroxy-5,8-dimethoxy-24-azapentacyclo[14.7.1.12,6.17,11.020,24]hexacosa-2(26),3,5,7,9,11(25)-hexaen-22-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 537.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 537.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 537.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.846440907692308 |
| Inchi | InChI=1S/C31H39NO7/c1-18(33)38-30-17-27-21-10-13-29(37-4)25(15-21)24-14-20(9-12-28(24)36-3)8-11-23(35)16-22-6-5-7-26(32(22)27)31(30)39-19(2)34/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30?,31?/m0/s1 |
| Smiles | CC(=O)OC1C[C@@H]2C3=CC(=C(C=C3)OC)C4=C(C=CC(=C4)CC[C@H](C[C@H]5N2C(C1OC(=O)C)CCC5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients