K2B

(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE

Created: 2010-02-10
Last modified:  2011-06-04

Find related ligands:

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count7
Bond Count75
Aromatic Bond Count0
2D diagram of K2B

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Chemical Component Summary

Name(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
Systematic Name (OpenEye OEToolkits)(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
FormulaC27 H44 O
Molecular Weight384.638
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
SMILESCACTVS3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Canonical SMILESCACTVS3.352 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILESOpenEye OEToolkits1.6.1 CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChIInChI1.03 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyInChI1.03 NYOXRYYXRWJDKP-GYKMGIIDSA-N

Related Resource References

Resource NameReference
PubChem 91477
ChEMBL CHEMBL63243
ChEBI CHEBI:16175