2DC

(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol

Created: 2010-06-01
Last modified:  2011-06-04

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Chemical Details

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

Name(3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
Systematic Name (OpenEye OEToolkits)(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-2,3-diol
FormulaC27 H46 O3
Molecular Weight418.652
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC(CCC(C)C)C(O)(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
SMILESCACTVS3.370CC(C)CC[CH](O)[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits1.7.0CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O
Canonical SMILESCACTVS3.370 CC(C)CC[C@@H](O)[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 OEToolkits1.7.0 CC(C)CC[C@H]([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)O
InChIInChI1.03 InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKeyInChI1.03 ISBSSBGEYIBVTO-TYKWNDPBSA-N

Related Resource References

Resource NameReference
PubChem 6453841
ChEMBL CHEMBL560194
ChEBI CHEBI:1294