NV4

(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

Created: 2016-05-06
Last modified:  2017-09-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count4
Bond Count63
Aromatic Bond Count17
2D diagram of NV4
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Chemical Component Summary

Name(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Systematic Name (OpenEye OEToolkits)(5~{R},5~{a}~{S},8~{a}~{R},9~{R})-5-(4~{H}-1,2,4-triazol-3-ylsulfanyl)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
FormulaC24 H23 N3 O7 S
Molecular Weight497.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6
SMILESCACTVS3.385COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Sc4[nH]cnn4)c5cc6OCOc6cc25
SMILESOpenEye OEToolkits2.0.4COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Sc6[nH]cnn6)OCO4
Canonical SMILESCACTVS3.385 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@@H](COC3=O)[C@@H](Sc4[nH]cnn4)c5cc6OCOc6cc25
Canonical SMILESOpenEye OEToolkits2.0.4 COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@H]5[C@@H]2C(=O)OC5)Sc6[nH]cnn6)OCO4
InChIInChI1.03 InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1
InChIKeyInChI1.03 WBKYKDGMCNMECE-QXHRYPSCSA-N

Related Resource References

Resource NameReference
PubChem 131632973