methyl (1R,3S,7R)-17-methoxy-4,6-dioxa-12-azapentacyclo[10.8.0.01,9.03,7.015,20]icosa-8,15,17,19-tetraene-18-carboxylate
PubChem CID: 162849117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,3S,7R)-17-methoxy-4,6-dioxa-12-azapentacyclo[10.8.0.01,9.03,7.015,20]icosa-8,15,17,19-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WVGKKVOLNYNBFM-WSTZPKSXSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.82 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.475 |
| Compound Name | methyl (1R,3S,7R)-17-methoxy-4,6-dioxa-12-azapentacyclo[10.8.0.01,9.03,7.015,20]icosa-8,15,17,19-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.967386430769232 |
| Inchi | InChI=1S/C20H23NO5/c1-23-16-7-12-3-5-21-6-4-13-8-17-18(26-11-25-17)10-20(13,21)15(12)9-14(16)19(22)24-2/h7-9,17-18H,3-6,10-11H2,1-2H3/t17-,18+,20-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)CCN3[C@@]24C[C@H]5[C@@H](C=C4CC3)OCO5)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients