CAS 1406-65-1|CHLOROPHYLL, OIL SOLUBLE|magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]...

General Information

Structure

Molecular Formula

C₅₅H₇₂MgN₄O₅

Molecular Mass

893.48898

Exact Mass

892.53531312

Charge

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/t32-,33-,37+,41+,51-;/m1./s1

InChIKey

ATNHDLDRLWWWCB-NUJVNYPSSA-M

Canonic Smiles

COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C.[Mg+2]

Isomeric Smiles

[Mg+2].CCC1=C(C)C2=N/C/1=C\c1c(C)c3c([n-]1)/C(=C/1\N=C(/C=c/4\[n-]/c(=C\2)/c(C=C)c4C)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)/[C@@H](C(=O)OC)C3=O

Calculated Properties

JChem

Acid pKa

2.6150832

H Acceptors

H Donor

LogD (pH = 5.5)

13.266291

LogD (pH = 7.4)

12.679054

Log P

13.26034

Molar Refractivity

261.4315

Polarizability

103.846306

Polar Surface Area

121.23

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

CHLOROPHYLL, OIL SOLUBLE

IUPAC Traditional name

magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide

IUPAC name

magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID

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Properties