Cholesterylene
PubChem CID: 92835
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| Compound Synonyms | Cholesta-3,5-diene, 747-90-0, Cholesterilene, Cholesterylene, 3,5-Cholestadiene, delta-3,5-Cholestadiene, delta(sup 3,5)-Cholestadiene, NSC 5193, (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene, EINECS 212-021-4, cholest-3,5-diene, delta-(sup 3,5)-Cholestadien, delta-(sup 3,5)-Cholestadien [German], .delta.-3,5-Cholestadiene, DTXSID60870761, (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene, .DELTA.3,5-Cholestadiene, .delta.(3,5)-Cholestadiene, NSC5193, CHEBI:166791, .delta.-(sup 3,5)-Cholestadien, DTXCID801474018, AAA74790, NSC-5193, MFCD00009939, HY-W127575, AS-81911, Cholesta-3,5-diene, >=93% (HPLC), CS-0185796, NS00042558, G76887, Q63399315, WLN: L E5 B666 LU NUTJ A1 E1 FY1&3Y1&1, (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene, 212-021-4 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 9.8 |
| Molecular Formula | C27H44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLHIRZFWJBOHHD-HKQCOZBKSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -7.299 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.152 |
| Compound Name | Cholesterylene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.344 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.344 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 368.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9570238 |
| Inchi | InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strophanthus Sarmentosus (Plant) Rel Props:Source_db:cmaup_ingredients