[2-(2-Methoxy-2-oxoethyl)-5,5-dimethyloxolan-2-yl] 4-methoxy-17,19-dioxa-10-azapentacyclo[12.7.0.02,6.06,10.016,20]henicosa-1(21),4,14,16(20)-tetraene-3-carboxylate
PubChem CID: 5318971
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 92.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolan-2-yl] 4-methoxy-17,19-dioxa-10-azapentacyclo[12.7.0.02,6.06,10.016,20]henicosa-1(21),4,14,16(20)-tetraene-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C29H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJMZIBVOUKSWIL-UHFFFAOYSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.447 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.814 |
| Compound Name | [2-(2-Methoxy-2-oxoethyl)-5,5-dimethyloxolan-2-yl] 4-methoxy-17,19-dioxa-10-azapentacyclo[12.7.0.02,6.06,10.016,20]henicosa-1(21),4,14,16(20)-tetraene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.826148905263161 |
| Inchi | InChI=1S/C29H37NO8/c1-27(2)9-10-29(38-27,16-23(31)34-4)37-26(32)24-22(33-3)15-28-8-6-12-30(28)11-5-7-18-13-20-21(36-17-35-20)14-19(18)25(24)28/h13-15,24-25H,5-12,16-17H2,1-4H3 |
| Smiles | CC1(CCC(O1)(CC(=O)OC)OC(=O)C2C3C4=CC5=C(C=C4CCCN6C3(CCC6)C=C2OC)OCO5)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients