methyl (1R,2S,6S,15S,16R)-18-hydroxy-11-(2-methoxycarbonyloxyethyl)-2,15-dimethyl-9-oxo-4-azapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-10(14),11,13(18)-triene-12-carboxylate
PubChem CID: 54751123
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2S,6S,15S,16R)-18-hydroxy-11-(2-methoxycarbonyloxyethyl)-2,15-dimethyl-9-oxo-4-azapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-10(14),11,13(18)-triene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C25H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGNMMQCHXGSIGF-VHSYVLFOSA-N |
| Fcsp3 | 0.64 |
| Logs | -2.529 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.971 |
| Compound Name | methyl (1R,2S,6S,15S,16R)-18-hydroxy-11-(2-methoxycarbonyloxyethyl)-2,15-dimethyl-9-oxo-4-azapentacyclo[11.4.1.04,16.06,15.010,14]octadeca-10(14),11,13(18)-triene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 457.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.191142600000002 |
| Inchi | InChI=1S/C25H31NO7/c1-12-10-26-11-13-5-6-16(27)18-14(7-8-33-24(30)32-4)19(23(29)31-3)20-21(18)25(13,2)17(26)9-15(12)22(20)28/h12-13,15,17,28H,5-11H2,1-4H3/t12-,13-,15-,17-,25-/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC(=O)C4=C5[C@]3([C@H]2C[C@H]1C(=C5C(=C4CCOC(=O)OC)C(=O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients