[Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N']magnesium

Basic Information

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CAS Number

479-61-8

Molecular Formula

C55H72MgN4O5

Molecular Weight

893.51 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

117-120°

Solubility

diethyl ether: soluble0.1mg/10 mL

Specific Rotation

D20 -262° (acetone)

SMILES

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CCC\1=C(c2/cc\3/c(c(c4/n3[Mg]n5c(/cc1\n2)c(c6c5/c(c/7\nc(\c4)[C@H]([C@@H]7CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/[C@H](C6=O)C(=O)OC)C)C)C=C)C

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

LogP

10.702539999999996

Topological Polar Surface Area

104.24999999999999 Å²

Hydrogen Bond Donor/Acceptor

0 / 9

Complexity

2130

Safety Information

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Stability

Stable, but may discolour upon exposure to light. Incompatible with strong oxidizing agents. May be air sensitive.

Sensitiveness

对光线和空气敏感

Synonyms & References

English

Chlorophyll,paste
Chlorophyll a
CHLOROPHYLL
CHLOROPHYLL A(AS) (In Solution)
CHLOROPHYLL A(AS) (In Solution) PrintBack
V0301
C55H72MgN4O5
Chlorophyll a, from spinach
Chlorophyll a, analytical standard
DB02133
X7304
Chlorophyll a, from Anacystis nidulans algae
C05306
479C618
Chlorophyll A, United Stat

MDL Number

MFCD00079050

Customs Code

1302199099

FAQ

What are the physical and chemical properties of Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8)?

Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8) is a crystalline compound with a molecular weight of approximately 1200 g/mol. It is poorly soluble in water but has good solubility in organic solvents like methanol and ethanol. The compound is reactive and can undergo various transformations under certain conditions. It has a melting point of around 250°C and is stable under normal laboratory conditions.

How is Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8) typically synthesized?

Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8) is synthesized through a multi-step process involving alkylation, cyclization, and carboxylation reactions. Catalysts such as boron trifluoride and sodium hydroxide are commonly used. The synthesis typically yields a mixture of isomers, with the desired product being isolated by chromatography.

What industries use Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8)?

Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8) is predominantly used in the pharmaceutical industry for its potential as an anti-inflammatory agent. It is also explored in the cosmetic industry for its skin-protecting properties and in research for its biological activities. However, its specific applications are limited due to its complex structure and synthesis requirements.

What precautions should be taken when handling Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8)?

When handling Methyl (3S,4S,21R)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-9-vinyl-21-phorbinecarboxylatato(2-)-kappa~2~N,N'magnesium (CAS: 479-61-8), it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work in a well-ventilated area or fume hood to avoid inhalation. Spills should be handled carefully, using appropriate absorbents, and the area should be cleaned thoroughly. Refer to the Safety Data Sheet (SDS) for specific handling instructions and emergency procedures.