(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 11012575
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| Topological Polar Surface Area | 43.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H35NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUZKCJXXNQCADJ-SKLBOBKVSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.372 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.376 |
| Compound Name | (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 317.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.590155 |
| Inchi | InChI=1S/C21H35NO/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19H,4-12,22H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/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(CCC(=O)C4)C)C)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients