22,23-Dihydronimocinol
PubChem CID: 636837
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| Compound Synonyms | 22,23-Dihydronimocinol, [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(2,3-dihydrofuran-4-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, CHEMBL491379 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-17-(2,3-dihydrofuran-4-yl)-6-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQHRAIFEHNKZSV-XMLHTYRRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.641 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.427 |
| Compound Name | 22,23-Dihydronimocinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.049863400000001 |
| Inchi | InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10,13,15,18,20,22-24,31H,7,9,11-12,14H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COCC5)C)C)O |
| Nring | 5.0 |
| 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