CHLOROPHYLL-A
C₅₅H₇₂MgN₄O₅·893.500 g/mol·CID 16667503
IUPAC: magnesium (3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
Also known as: UNII-YF5Q9EJC8Y, EINECS 207-536-6, CHLOROPHYLL-1, MAGNESIUM PHEOPHYTIN, .ALPHA.-CHLOROPHYLL (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
893.500g/mol
Exact Mass
892.535313Da
Monoisotopic Mass
892.535313Da
XLogP
—
Polar Surface Area
114.0Ų
Complexity
2300
Formal Charge
0
H-Bond Donors
0
H-Bond Acceptors
9
Rotatable Bonds
22
Heavy Atoms
65
Stereo Centers
5
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✗ 893.5 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 9
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C55H73N4O5.Mg/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;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1