Aristoloterpenate-Iv
PubChem CID: 10602218
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| Compound Synonyms | Aristoloterpenate-IV, ((1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl) 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] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, CHEMBL463406 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| 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] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H29NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJBILGKCOVAJTM-PVLNEPQFSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -7.541 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.832 |
| Compound Name | Aristoloterpenate-Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.194 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 527.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.084893625641028 |
| Inchi | InChI=1S/C31H29NO7/c1-19-7-5-9-20(2)13-23(14-21(17-33)10-6-8-19)39-31(34)25-16-27-30(38-18-37-27)29-24-12-4-3-11-22(24)15-26(28(25)29)32(35)36/h3-4,8-9,11-12,14-17,23H,5-7,10,13,18H2,1-2H3/b19-8+,20-9+,21-14+/t23-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C\[C@@H](C/C(=C/CC1)/C)OC(=O)C2=CC3=C(C4=C2C(=CC5=CC=CC=C54)[N+](=O)[O-])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