[(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 44584025
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| Compound Synonyms | CHEMBL505436, BDBM50412081 |
|---|---|
| Topological Polar Surface Area | 87.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | Q9UBM7 |
| Iupac Name | [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C33H46N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUUHBLRWEZLNID-WASWYHNUSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.968 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.919 |
| Compound Name | [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.341 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.626588000000001 |
| Inchi | InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@@H]4OC(=O)C)N5C(=O)C6=CC=CC=C6C5=O)O)C)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all