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Substance Name: Pheophytin A
RN: 603-17-8
UNII: PLU1CG1U91
InChIKey: CQIKWXUXPNUNDV-RCBXBCQGSA-N

Molecular Formula

  • C55-H74-N4-O5

Molecular Weight

  • 871.213
 
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Names and Synonyms

Name of Substance

  • Pheophytin A

Synonyms

  • EINECS 210-031-3
  • Pheophytin A
  • UNII-PLU1CG1U91

Systematic Names

  • 3,7,11,15-Tetramethylhexadec-2-en-1-yl (3S-(3alpha(2E,7S*,11S*),4beta,21beta))-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbine-3-propionate
  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-
  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-

Registry Numbers

CAS Registry Number

  • 603-17-8

FDA UNII

  • PLU1CG1U91

Other Registry Numbers

  • 100759-86-2
  • 15113-35-6
  • 178157-11-4
  • 28553-18-6
  • 37231-51-9
  • 37281-15-5
  • 37317-89-8
  • 52118-63-5

System Generated Number

  • 0000603178

Structure Descriptors

InChI

1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1

InChIKey

CQIKWXUXPNUNDV-RCBXBCQGSA-N

Smiles

C1([C@H](C(OC)=O)c2c3nc(cc4c(C)c(C=C)c(cc5C(C)=C(CC)c(cc6[nH]c2c1c6C)n5)[nH]4)[C@H]([C@@H]3CCC(OC\C=C(\CCC[C@@H](CCC[C@H](C)CCCC(C)C)C)C)=O)C)=O