71W

(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

Created: 2016-08-15
Last modified:  2016-10-12

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count3
Bond Count66
Aromatic Bond Count12
2D diagram of 71W
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Chemical Component Summary

Name(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Systematic Name (OpenEye OEToolkits)(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
FormulaC28 H34 O
Molecular Weight386.569
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
SMILESCACTVS3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
SMILESOpenEye OEToolkits2.0.5CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4
Canonical SMILESCACTVS3.385 CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](O)[C@@H]3C1)C(=C)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.5 CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4
InChIInChI1.03 InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
InChIKeyInChI1.03 ZFXMYHPLTQTTFW-NSVAZKTRSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1765960
PubChem 52937449
ChEMBL CHEMBL1765960