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Pheophytin A

CAT: 0926-FP182144-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FP182144-01Size:1 mg
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CAS Number
603-17-8
Smiles
CCC1=C (C2=NC1=CC3=C (C4=C (C (C (=C5C (C (C (=CC6=NC (=C2) C (=C6C) C=C) N5) C) CCC (=O) OCC=C (C) CCCC (C) CCCC (C) CCCC (C) C) C4=N3) C (=O) OC) O) C) C
Molecular Formula
C55H74N4O5
Molecular Weight
871.2 g/mol
Controlled
No

Chemical Information

Pheophytin a

Pheophytin a is a pheophytin. It is a conjugate acid of a pheophytin a(1-).

CAS Number603-17-8
PubChem CID135398712
IUPAC Namemethyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Molecular FormulaC55H74N4O5
Molecular Weight871.2
XLogP11.7
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Heavy Atom Count64
Formal Charge0
Complexity2300
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
InChI
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/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1
InChIKey
FDHFJXKRMIVNCQ-OSIZZBRKSA-N
Chemical Structure
2D Structure
2D structure of Pheophytin a
CAS: 603-17-8
CID: 135398712
Formula: C55H74N4O5
MW: 871.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.2
XLogP311.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count22
Exact Mass870.56592147
Monoisotopic Mass870.56592147
Topological Polar Surface Area122 Ų
Heavy Atom Count64
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-P594380-25MGPheophytin A

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