Acetic Acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta(A)Phenanthren-4-Yl Ester
PubChem CID: 44364908
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL146254, Acetic acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-dimethylamino-ethyl)-10,13-dimethyl-3-(3-methyl-but-2-enoylamino)-hexadecahydro-cyclopenta[a]phenanthren-4-yl ester, ((3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl) acetate, [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate, Acetic Acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta(A)Phenanthren-4-Yl Ester, BDBM50135157 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P04058, P06276 |
| Iupac Name | [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-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 |
| Xlogp | 6.8 |
| Molecular Formula | C30H50N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTGALPCIDMQJOU-HHUFISPXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.935 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.831 |
| Compound Name | Acetic Acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta(A)Phenanthren-4-Yl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.382 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.928494200000002 |
| Inchi | InChI=1S/C30H50N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h17,19,21-26,28H,9-16H2,1-8H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,28+,29+,30+/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(CC[C@@H]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)C)C)N(C)C |
| Nring | 4.0 |
| 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