(8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
PubChem CID: 101428533
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| Topological Polar Surface Area | 67.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C36H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHIDYDIXOICTAN-FMNPBKIESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.549 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.141 |
| Compound Name | (8S,21S)-13,27-dimethoxy-7,22-dimethyl-22-oxido-15,29,31-trioxa-7-aza-22-azoniaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.421426763636365 |
| Inchi | InChI=1S/C36H36N2O6/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-22-7-10-29(40-3)30(17-22)42-25-8-5-21(6-9-25)16-28-34-24(12-14-38(28,2)39)19-33(41-4)35(43-31)36(34)44-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-,38?/m0/s1 |
| Smiles | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CC[N+]7(C)[O-])OC)O3)C=C6 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients