Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzoylamino-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester
PubChem CID: 15043261
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL413039, BDBM50135149, Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzoylamino-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester, Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzoylamino-17-(1-dimethylamino-ethyl)-2-hydroxy-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | [(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-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 |
| Target Id | NPT439, NPT204 |
| Xlogp | 6.0 |
| Molecular Formula | C32H48N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUFTXDSOJLKZCI-JHSINFGJSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.364 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.38 |
| Compound Name | Acetic acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzoylamino-17-((S)-1-dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.361 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 524.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8021673052631595 |
| Inchi | InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/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)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all