Aristoloterpenate-Iii
PubChem CID: 10507017
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| Compound Synonyms | Aristoloterpenate-III, ((1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate, [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, CHEMBL508460 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C32H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNCKKGCRDGSHDH-RKTZXBDWSA-N |
| Fcsp3 | 0.3125 |
| Logs | -7.673 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.699 |
| Compound Name | Aristoloterpenate-Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 557.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.179496726829271 |
| Inchi | InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3)/C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all