QNJ

(3beta,5beta,14beta,17alpha)-cholestan-3-ol

Created:2019-11-25
Last modified:  2020-06-03

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count9
Bond Count79
Aromatic Bond Count0
2D diagram of QNJ
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Chemical Component Summary

Name(3beta,5beta,14beta,17alpha)-cholestan-3-ol
Systematic Name (OpenEye OEToolkits)(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
FormulaC27 H48 O
Molecular Weight388.669
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C)C(CC4)C(CCCC(C)C)C)C
SMILESCACTVS3.385CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits2.0.7CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Canonical SMILESCACTVS3.385 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChIInChI1.03 InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyInChI1.03 QYIXCDOBOSTCEI-NWKZBHTNSA-N

Related Resource References

Resource NameReference
PubChem 221122
ChEMBL CHEMBL2048325
ChEBI CHEBI:89519