TUS

(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one

Created: 2020-03-31
Last modified:  2020-11-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count8
Bond Count62
Aromatic Bond Count0
2D diagram of TUS
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Chemical Component Summary

Name(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
Systematic Name (OpenEye OEToolkits)(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6,9,13-trimethyl-11-oxidanyl-8-(2-oxidanylethanoyl)-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one
FormulaC23 H29 N O5
Molecular Weight399.48
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C23(C4C(CC1(C5(C(CC1C4CCC2=CC(C=C3)=O)OC(C)=N5)C(CO)=O)C)O)C
SMILESCACTVS3.385CC1=N[C]2([CH](C[CH]3[CH]4CCC5=CC(=O)C=C[C]5(C)[CH]4[CH](O)C[C]23C)O1)C(=O)CO
SMILESOpenEye OEToolkits2.0.7CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)CO
Canonical SMILESCACTVS3.385 CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO
InChIInChI1.03 InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
InChIKeyInChI1.03 KENSGCYKTRNIST-RVUAFKSESA-N

Related Resource References

Resource NameReference
PubChem 3081431