(E)-N-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 11154961
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2368067, BDBM50421635 |
|---|---|
| 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-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 5.2 |
| Molecular Formula | C28H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLFYYOVMWNJQBE-KFRXLHHWSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.122 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.204 |
| Compound Name | (E)-N-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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 | -5.779365600000001 |
| Inchi | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24-25,31H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,25+,27+,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2[C@H]1O)CC[C@@H]4[C@H](C)N(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Saligna (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Saligna (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: