trimethyl (1R,12S,13R)-6,8-dioxa-11,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),16-tetraene-11,12,16-tricarboxylate
PubChem CID: 163025536
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | trimethyl (1R,12S,13R)-6,8-dioxa-11,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),16-tetraene-11,12,16-tricarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C22H24N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNFYUVRTHDXQNH-YDFBLROQSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.131 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.397 |
| Compound Name | trimethyl (1R,12S,13R)-6,8-dioxa-11,20-diazapentacyclo[10.5.3.01,13.02,10.05,9]icosa-2(10),3,5(9),16-tetraene-11,12,16-tricarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.153 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 444.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.566778000000001 |
| Inchi | InChI=1S/C22H24N2O8/c1-28-18(25)12-4-7-15-21(10-12)8-9-23-22(15,19(26)29-2)24(20(27)30-3)16-13(21)5-6-14-17(16)32-11-31-14/h5-6,10,15,23H,4,7-9,11H2,1-3H3/t15-,21+,22+/m1/s1 |
| Smiles | COC(=O)C1=C[C@]23CCN[C@@]([C@@H]2CC1)(N(C4=C3C=CC5=C4OCO5)C(=O)OC)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients