4,22-Stigmastadiene-3-one
PubChem CID: 5364563
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| Compound Synonyms | Stigmasta-4,22-dien-3-one, 4,22-Stigmastadiene-3-one, 55722-32-2, (22E)-Stigmasta-4,22-dien-3-one, NSC81282, 4,22-Stigmastadien-3-one, NSC-81282, NSC226965, AKOS024319131, NSC-226965 |
|---|---|
| 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 | 0.0 |
| Iupac Name | 17-[(E)-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 |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKGZDUKUQPPHFM-CMDGGOBGSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -6.735 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.459 |
| Compound Name | 4,22-Stigmastadiene-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| 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 | -7.423853200000001 |
| 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+ |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients