[(9S,13R)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate
PubChem CID: 5319137
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,13R)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H37NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YODZWLPSGSZPHZ-FLDHPHKDSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.796 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.936 |
| Compound Name | [(9S,13R)-3-hydroxy-25-methoxy-10-oxa-12-azapentacyclo[20.3.1.12,6.19,13.012,17]octacosa-1(25),2,4,6(28),22(26),23-hexaen-19-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 479.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 479.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 479.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.428839685714287 |
| Inchi | InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23?,24+,25?/m1/s1 |
| Smiles | CC(=O)OC1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)CC[C@H]4C[C@H]5CCCC(C1)N5CO4)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients