NYA

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

Created: 2008-05-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count7
Bond Count92
Aromatic Bond Count0
2D diagram of NYA
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Chemical Component Summary

Name(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-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-[(E,2R,5R)-5-(1-adamantyl)-5-hydroxy-pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
FormulaC34 H50 O3
Molecular Weight506.759
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04OC6/C(=C)C(O)CC(=C\C=C2\C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)\C6
SMILESCACTVS3.341C[CH](C=C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C(=C)[CH](O)C6
SMILESOpenEye OEToolkits1.5.0CC(C=CC(C12CC3CC(C1)CC(C3)C2)O)C4CCC5C4(CCCC5=CC=C6CC(C(=C)C(C6)O)O)C
Canonical SMILESCACTVS3.341 C[C@H](/C=C/[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C/6C[C@@H](O)C(=C)[C@H](O)C/6
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H](\C=C\[C@H](C12CC3CC(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/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
InChIKeyInChI1.03 XEQPVMGAXBNZAH-XMMQUESESA-N