E-Salignone
PubChem CID: 70688999
Connections displayed (default: 10).
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| Compound Synonyms | E-Salignone, (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta(a)phenanthren-16-one, (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one, CHEMBL2087210, 204450-32-8 |
|---|---|
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C23H37NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPLJLEJJNOUMDO-NIIFQURTSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.134 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.312 |
| Compound Name | E-Salignone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.381641000000001 |
| Inchi | InChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Terminalis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ichthyothere Terminalis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all