(E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 11430659
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| Compound Synonyms | CHEMBL139424, BDBM50421636 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303 |
| Iupac Name | (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.3 |
| Molecular Formula | C28H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPMZAZCMGAGHFS-SYDZCELUSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.097 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.29 |
| Compound Name | (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.0250656000000005 |
| Inchi | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,15,18,20-25,31H,9-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@@H]1O)C)C)[C@H](C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all