YK8

20alpha-hydroxy-20-(5-methylhexyl)cholesterol

Created: 2020-11-17
Last modified:  2021-01-13

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Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count8
Bond Count81
Aromatic Bond Count0
2D diagram of YK8
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Chemical Component Summary

Name20alpha-hydroxy-20-(5-methylhexyl)cholesterol
Systematic Name (OpenEye OEToolkits)(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-7-methyl-2-oxidanyl-octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
FormulaC28 H48 O2
Molecular Weight416.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits2.0.7CC(C)CCCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILESCACTVS3.385 CC(C)CCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)CCCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChIInChI1.03 InChI=1S/C28H48O2/c1-19(2)8-6-7-15-28(5,30)25-12-11-23-22-10-9-20-18-21(29)13-16-26(20,3)24(22)14-17-27(23,25)4/h9,19,21-25,29-30H,6-8,10-18H2,1-5H3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyInChI1.03 SVUJFWOKISPNOQ-VXBMVYAYSA-N

Related Resource References

Resource NameReference
PubChem 68548286