N-[(3R,4R,10R,13S,17S)-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]benzamide
PubChem CID: 10254001
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | N-[(3R,4R,10R,13S,17S)-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]benzamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNUYQHVJXXHWTA-RAHPECDGSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.664 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.609 |
| Compound Name | N-[(3R,4R,10R,13S,17S)-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]benzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.840090235294119 |
| Inchi | InChI=1S/C30H46N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21?,22+,23?,24?,25?,26+,27+,29+,30+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]([C@@H]4O)NC(=O)C5=CC=CC=C5)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