(3R)-1-[(3S,4R,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
PubChem CID: 5320373
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-1-[(3S,4R,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C29H50N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AENZWKGHCPXWBZ-QJBCIGBPSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -5.39 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.489 |
| Compound Name | (3R)-1-[(3S,4R,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.387 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.200132200000001 |
| Inchi | InChI=1S/C29H50N2O2/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/h17-26,32H,8-16H2,1-7H3/t18-,19?,20-,21?,22?,23?,24?,25-,26+,28+,29+/m0/s1 |
| Smiles | C[C@@H](C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H]([C@@H]4O)N5C[C@H](C5=O)C(C)C)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients