Bacteriopheophytin

CAS Registry Number®

17453-58-6
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CAS Name

Bacteriopheophytin

Molecular Formula

C55H76N4O6

Molecular Mass

889.22

Cite this Page

Bacteriopheophytin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=17453-58-6 (retrieved 2024-09-19) (CAS RN: 17453-58-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27?,44-28-,45-28?,46-29?,52-50?/t31-,32-,34-,35+,39-,40+,51-/m1/s1

InChIKey

InChIKey=KWOZSBGNAHVCKG-IQCJYPEGSA-N

SMILES

C(OC)(=O)[C@@H]1C=2C3=C(C1=O)C(C)=C(N3)C=C4[C@H](CC)[C@@H](C)C(=N4)C=C5NC(=CC6=NC2[C@@H](CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)[C@@H]6C)C(C)=C5C(C)=O

Canonical SMILES

O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC1C2=NC(=CC=3NC(C=C4N=C(C=C5NC=6C(C(=O)C(C(=O)OC)C62)=C5C)C(CC)C4C)=C(C(=O)C)C3C)C1C

Other Names for this Substance

  • 3-Phorbinepropanoic acid, 9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,13R,14R,21R)-
  • 3-Phorbinepropionic acid, 9-acetyl-21-carboxy-14-ethyl-13,14-dihydro-4,8,13,18-tetramethyl-20-oxo-, 21-methyl 3-phytyl ester, (E)-
  • Bacteriopheophytin a
  • 3-Phorbinepropanoic acid, 9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, 3,7,11,15-tetramethyl-2-hexadecenyl ester, [3S-[3α(2E,7S*,11S*),4β,13β,14α,21β]]-
  • 3-Phorbinepropanoic acid, 9-acetyl-14-ethyl-13,14-dihydro-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,13R,14R,21R)-

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Deleted or Replaced CAS Registry Numbers

9057-26-5, 28392-16-7