N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide
PubChem CID: 5320363
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| Topological Polar Surface Area | 23.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Is Pains | False |
| Molecular Formula | C29H50N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMPGFGUJCWGBEW-AVWGNXKESA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 4.0 |
| Compound Name | N-[(3S,10S,13S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.392 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 442.392 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.998838400000001 |
| Inchi | InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20?,21?,22-,23?,24?,25?,26?,28-,29+/m0/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)N(C)C(=O)C=C(C)C)C)C)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients