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Substance Name: Pyropheophytin A
RN: 14409-87-1
InChIKey: WBNITDSKOQLWIO-VZLYRQEISA-N

Molecular Formula

  • C53-H72-N4-O3

Molecular Weight

  • 813.1768
 
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Names and Synonyms

Results Name

  • Pyropheophytin A

Synonyms

  • 3,7,11,15-Tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate (3S-(3alpha(2E,7S*,11S*),4beta))-
  • Pyropheophytin A

Systematic Name

  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, 3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S-(3alpha(2E,7S*,11S*),4beta))-

Registry Numbers

CAS Registry Number

  • 14409-87-1

System Generated Number

  • 0014409871

Structure Descriptors

InChI

1S/C53H72N4O3/c1-12-39-35(8)43-28-45-37(10)41(23-24-50(59)60-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(56-45)42-27-49(58)51-38(11)46(57-53(42)51)30-48-40(13-2)36(9)44(55-48)29-47(39)54-43/h12,25,28-33,37,41,54,57H,1,13-24,26-27H2,2-11H3/b34-25+,43-28-,44-29-,45-28-,46-30-,47-29-,48-30-,52-42-/t32?,33?,37-,41-/m0/s1

InChIKey

WBNITDSKOQLWIO-VZLYRQEISA-N

Smiles

CCC1=C(/c/2c/c3c(c(c([nH]3)/cc/4\nc(c5c6c(c(/c(/[nH]6)c/c1n2)C)C(=O)C5)[C@H]([C@@H]4C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C=C)C