7-Benzoylnimbocinol
PubChem CID: 54580354
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| Compound Synonyms | 7-Benzoylnimbocinol, CHEBI:67282, 7-desacetyl-7-benzoylazadiradione, (5alpha,7alpha,13alpha,17alpha)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl benzoate, ((5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta(a)phenanthren-7-yl) benzoate, [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] benzoate, CHEMBL1774389, Q27135741 |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C33H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNCQITGVZDTXDN-RCNGYQEYSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -5.273 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.315 |
| Compound Name | 7-Benzoylnimbocinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.051015726315791 |
| Inchi | InChI=1S/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,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(C1=CC(=O)[C@H]2C5=COC=C5)C)OC(=O)C6=CC=CC=C6)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all