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Reference substances

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IUPAC name:
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Inventory

CAS number:
5835-26-7
Synonyms
Names:
1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1theta-(1alpha,4abeta,4balpha,7alpha,10aalpha))-
4-Epi-isomeric acids

Molecular and structural information

Molecular formula:
C2OH3OO2
Molecular weight:
ca. 302 - ca. 393
SMILES notation:
Canonical SMILES: CC1(CCC2C(=CCC3C2(CCCC3(C)C(=O)O)C)C1)C=C; Isomeric SMILES C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C
InChl:
1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H
2,2-4H3,(H,21,22)/t15?,16?,18?,19-,20-/m1/s1
Structural formula:
Chemical structure

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