[(3S,4R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 5321128
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Is Pains | False |
| Molecular Formula | C30H50N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYRZUULULPXFOM-ICLYSOCWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(3S,4R)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-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 | 486.382 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | 1.0 |
| Esol | -6.497094200000002 |
| Inchi | InChI=1S/C30H50N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,19,21-27H,10-17H2,1-8H3,(H,31,34)/b18-9+/t19?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1CCC2(C([C@H]1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Source_db:cmaup_ingredients