24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol
PubChem CID: 101614325
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| Compound Synonyms | 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Description | 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol can be found in cucumber, which makes 24epsilon-ethyl-31-norlanosta-8,25(27)-dien-3beta-ol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 9.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UULZCTIPCNJXAT-QYQVGQQXSA-N |
| Fcsp3 | 0.8709677419354839 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 24EPsilon-ethyl-31-norlanosta-8,25(27)-dien-3b-ol, 24EPsilon-ethyl-31-norlanosta-8,25(27)-dien-3β-ol |
| Compound Name | 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.2876872 |
| Inchi | InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23?,24-,25+,28+,29+,30-,31+/m1/s1 |
| Smiles | CCC(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all