(E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-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]-2-methylbut-2-enamide
PubChem CID: 162853804
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-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]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H48N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIHWQTBANFYTES-ZWLBNUCHSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -2.723 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.383 |
| Compound Name | (E)-N-[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-11-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]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.372 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1635648000000005 |
| Inchi | InChI=1S/C28H48N2O2/c1-8-17(2)26(32)29-20-13-14-27(4)19(15-20)9-10-21-23-12-11-22(18(3)30(6)7)28(23,5)16-24(31)25(21)27/h8,18-25,31H,9-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4[C@H](C)N(C)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients