dimethyl (1S,9R,12S,16R,18S,21S)-18-hydroxy-4-methoxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
PubChem CID: 163195318
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,12S,16R,18S,21S)-18-hydroxy-4-methoxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H30N2O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNZKANKGYXTCNT-VUIYVZMTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.814 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.794 |
| Compound Name | dimethyl (1S,9R,12S,16R,18S,21S)-18-hydroxy-4-methoxy-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.205 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3504136545454566 |
| Inchi | InChI=1S/C24H30N2O7/c1-31-16-7-4-6-15-17(16)25(20(28)33-3)24-10-9-21(14-23(24,29)19(27)32-2)8-5-12-26(30)13-11-22(15,24)18(21)26/h4,6-7,18,29H,5,8-14H2,1-3H3/t18-,21+,22+,23+,24-,26-/m0/s1 |
| Smiles | COC1=CC=CC2=C1N([C@]34[C@]25CC[N@@+]6([C@H]5[C@](CCC6)(CC3)C[C@]4(C(=O)OC)O)[O-])C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients