[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate
PubChem CID: 101022088
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| Topological Polar Surface Area | 92.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKBBXOLKVXFLSX-GRYSOXMCSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.518 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.411 |
| Compound Name | [(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 2-(2-methoxy-2-oxoethyl)-5,5-dimethyloxolane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 513.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 513.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 513.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6020394000000024 |
| Inchi | InChI=1S/C28H35NO8/c1-26(2)8-9-28(37-26,15-22(30)33-4)25(31)36-24-21(32-3)14-27-7-5-10-29(27)11-6-17-12-19-20(35-16-34-19)13-18(17)23(24)27/h12-14,23-24H,5-11,15-16H2,1-4H3/t23-,24-,27+,28?/m1/s1 |
| Smiles | CC1(CCC(O1)(CC(=O)OC)C(=O)O[C@H]2[C@H]3C4=CC5=C(C=C4CCN6[C@@]3(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