7-Deacetyl-7-benzoylepoxyazadiradione
PubChem CID: 52951893
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| Compound Synonyms | 7-Deacetyl-7-benzoylepoxyazadiradione, CHEBI:67286, (5alpha,7alpha,13alpha,14beta,15beta,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl benzoate, ((1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadec-12-en-18-yl) benzoate, [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] benzoate, CHEMBL1774391, Q27135745, 72446-31-2 |
|---|---|
| Topological Polar Surface Area | 86.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,6S,7S,10R,11R,16R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C33H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHRKCWIDMHBOOY-CRMKCTJSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.021 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.166 |
| Compound Name | 7-Deacetyl-7-benzoylepoxyazadiradione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.77931694871795 |
| Inchi | InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients