(3S,5S,8R,9S,10S,13S,14S,17S)-N-benzyl-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID: 10321546
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| Compound Synonyms | CHEMBL479510 |
|---|---|
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17S)-N-benzyl-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C31H50N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRXWLQYLSKHWMI-WTIXRUGHSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -4.492 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.123 |
| Compound Name | (3S,5S,8R,9S,10S,13S,14S,17S)-N-benzyl-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.554826454545456 |
| Inchi | InChI=1S/C31H50N2/c1-22(32(4)5)27-14-15-28-26-13-12-24-20-25(33(6)21-23-10-8-7-9-11-23)16-18-30(24,2)29(26)17-19-31(27,28)3/h7-11,22,24-29H,12-21H2,1-6H3/t22-,24-,25-,26-,27+,28-,29-,30-,31+/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](C4)N(C)CC5=CC=CC=C5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all