TKD

(1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

Created: 2012-06-07
Last modified:  2013-06-12

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count7
Bond Count96
Aromatic Bond Count0
2D diagram of TKD
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Chemical Component Summary

Name(1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Systematic Name (OpenEye OEToolkits)(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-7-(1-adamantyl)-6-oxidanyl-hept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
FormulaC36 H52 O3
Molecular Weight532.796
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC6C(=C)\C(O)C/C(=C\C=C4/CCCC5(C)C(C(C)CC#CC(O)CC13CC2CC(C1)CC(C2)C3)CCC45)C6
SMILESCACTVS3.370C[CH](CC#C[CH](O)CC12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
SMILESOpenEye OEToolkits1.7.6CC(CC#CC(CC12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
Canonical SMILESCACTVS3.370 C[C@H](CC#C[C@@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](CC#C[C@H](CC12CC3CC(C1)CC(C3)C2)O)[C@H]4CC[C@@H]\5[C@@]4(CCC/C5=C\C=C6C[C@H](C(=C)[C@@H](C6)O)O)C
InChIInChI1.03 InChI=1S/C36H52O3/c1-23(6-4-8-30(37)22-36-19-26-14-27(20-36)16-28(15-26)21-36)31-11-12-32-29(7-5-13-35(31,32)3)10-9-25-17-33(38)24(2)34(39)18-25/h9-10,23,26-28,30-34,37-39H,2,5-7,11-22H2,1,3H3/b29-10+/t23-,26-,27+,28-,30-,31-,32+,33-,34-,35-,36-/m1/s1
InChIKeyInChI1.03 UFJLHOSCLNTAFF-OLECLGHFSA-N