17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID: 131750943
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Description | Isolated from roots of French bean. 7-Oxostigmasterol is found in barley and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H46O2 |
| Inchi Key | UKMCCFHULJHJNS-HJWRWDBZSA-N |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 7-Oxostigmasterol |
| Compound Name | 17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one |
| Kingdom | Organic compounds |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8- |
| Smiles | CCC(/C=C\C(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all