24-Ethylcholesta-4,22-dien-3-one
PubChem CID: 12611206
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 24-ethylcholesta-4,22-dien-3-one, (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, SCHEMBL3030699, CHEBI:68895, (22E,24xi)-stigmasta-4,22-dien-3-one, Q27137249 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Is Pains | False |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKGZDUKUQPPHFM-KBEOWXOMSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 24-Ethylcholesta-4,22-dien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.4238532 |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21?,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Gratissimus (Plant) Rel Props:Source_db:cmaup_ingredients