Alpha Chlorophyll A|methyl (5R,8S,9S,11E,20Z)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magn...

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/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1

InChIKey

ATNHDLDRLWWWCB-AENOIHSZSA-M

Canonic Smiles

COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3n4[Mg]n5c2c(C1=O)c(c5C=C1N=C(C=c4c(c3C)C=C)C(=C1CC)C)C

Isomeric Smiles

CCC1=C(C2=NC1=Cc1n3[Mg]n4c(=C2)c(c(c4=CC2=NC(=C4c3c(c1C)C(=O)[C@@H]4C(=O)OC)[C@H]([C@@H]2C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C=C)C

Calculated Properties

JChem

Acid pKa

3.889738

H Acceptors

H Donor

LogD (pH = 5.5)

11.83413

LogD (pH = 7.4)

11.538469

Log P

11.828909

Molar Refractivity

261.4315

Polarizability

105.663246

Polar Surface Area

105.31

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.54

LOG S

-7.52

Solubility (Water)

2.94e-05 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

methyl (5R,8S,9S,11E,20Z)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate methyl (5R,8S,9S,11Z,15Z,20Z)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1³,²².1⁷,¹⁰.1¹⁷,²⁰.0²,⁶.0¹⁵,²⁴]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate

Synonyms

Alpha Chlorophyll AChlorophyll a

IUPAC name