3UM

(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid

Created:2014-11-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count7
Bond Count56
Aromatic Bond Count0
2D diagram of 3UM

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Chemical Component Summary

Name(5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid
Systematic Name (OpenEye OEToolkits)(1S,4aR,4bS,8R,8aS,10R,10aS)-7-ethenyl-1,4a,8-trimethyl-10,10a-bis(oxidanyl)-3,4,4b,5,8,8a,9,10-octahydro-2H-phenanthrene-1-carboxylic acid
FormulaC20 H30 O4
Molecular Weight334.45
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3
SMILESCACTVS3.385C[CH]1[CH]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC=C1C=C
SMILESOpenEye OEToolkits1.9.2CC1C2CC(C3(C(C2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O
Canonical SMILESCACTVS3.385 C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C1C=C)(CCC[C@]3(C)C(=O)O)C)O)O
InChIInChI1.03 InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyInChI1.03 OKUNNUNVWSVFGB-GWXXFZPSSA-N

Related Resource References

Resource NameReference
PubChem 137348175