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Substance Name: Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydrobenzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7R*,8R*(1R*,2S*,5R*)),2beta,5alpha))-
RN: 63268-14-4
InChIKey: ZZIKYQVNLSPNCZ-UHFFFAOYSA-N

Molecular Formula

  • C44-H54-O6

Molecular Weight

  • 678.905
 
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Names and Synonyms

  • Acetic acid, ((5-methyl-2-(1-methylethyl)cyclohexyl)oxy)-, 7,8-dihydrobenzo(a)pyrene-7,8-diyl ester, (1R-(1alpha(7R*,8R*(1R*,2S*,5R*)),2beta,5alpha))-

Registry Numbers

CAS Registry Number

  • 63268-14-4

Other Registry Number

  • 97388-52-8

System Generated Number

  • 0063268144

Structure Descriptors

InChI

1S/C44H54O6/c1-25(2)32-15-10-27(5)20-38(32)47-23-40(45)49-37-19-18-34-35-17-14-30-9-7-8-29-12-13-31(43(35)42(29)30)22-36(34)44(37)50-41(46)24-48-39-21-28(6)11-16-33(39)26(3)4/h7-9,12-14,17-19,22,25-28,32-33,37-39,44H,10-11,15-16,20-21,23-24H2,1-6H3

InChIKey

ZZIKYQVNLSPNCZ-UHFFFAOYSA-N

Smiles

c12c(cc3ccc4cccc5ccc1c3c45)[C@@H]([C@@H](C=C2)OC(CO[C@@H]1[C@@H](CC[C@@H](C1)C)C(C)C)=O)OC(CO[C@@H]1[C@@H](CC[C@@H](C1)C)C(C)C)=O