(3R)-1-[(3S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
PubChem CID: 5320372
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | MHFGHEARXPBTQH-IGXZQYKOSA-N |
| Fcsp3 | 0.9310344827586208 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (3R)-1-[(3S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.372 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R)-1-[(3S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.275833000000001 |
| Inchi | InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19?,20-,21?,22?,23?,24?,25-,28+,29+/m0/s1 |
| Smiles | C[C@@H](C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4=O)N5C[C@H](C5=O)C(C)C)C)C)N(C)C |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H48N2O2 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients