chempirical

Chlorophyll A

C55H73MgN4O5+CAS 479-61-8894.52 g/mol

Open in Covalent MOL file
NNN−NHOOOOOMg2+
AlkeneEsterKetone

Properties

Molecular formula
C55H73MgN4O5+
Molar mass
894.52 g/mol
Exact mass
893.5431 Da
Melting point
66–67 °C
logP
12.75Crippen estimate
Polar surface area
125.3 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
20
Stereocentres
R, S, R, R, Sin SMILES atom order

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 1,290 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P301+P316, P331, P405, P501

Identifiers

CAS number
479-61-8
SMILES
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[n-]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.[Mg+2]
InChIKey
ATNHDLDRLWWWCB-AENOIHSZSA-M
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

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Names and synonyms

12 names
  • Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, (SP-4-2)-
  • Magnesium, [dihydrogen 21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-3-phorbinepropionato(2-)]-, 21-methyl 3-phytyl ester, (E)-
  • Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]-
  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, 3,7,11,15-tetramethyl-2-hexadecenyl ester, magnesium complex, [3S-[3α(2E,7S*,11S*),4β,21β]]-
  • Phorbine, magnesium deriv.
  • (SP-4-2)-[(2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]magnesium
  • α-Chlorophyll
  • Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]-
  • Magnesium pheophytin
  • Chlorophyll-1
  • Vegetable chlorophyll
  • C 3000WS

Work with Chlorophyll A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorophylls1406-65-148 % similar Chlorophyllin11006-34-141 % similar Chlorophyll B519-62-037 % similar Chlorin E619660-77-637 % similar Pyropheophorbide A24533-72-037 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-731 % similar Heme B14875-96-831 % similar Hemin16009-13-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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