chempirical

Chlorophyll B

C55H71MgN4O6+CAS 519-62-0908.50 g/mol

Open in Covalent MOL file
N−NOHNOOONOOMg2+
AlkeneEsterImineKetone

Properties

Molecular formula
C55H71MgN4O6+
Molar mass
908.50 g/mol
Exact mass
907.5224 Da
logP
10.05Crippen estimate
Polar surface area
141.1 Ų
H-bond donors / acceptors
1 / 9
Rotatable bonds
20
Stereocentres
R, S, S, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
519-62-0
SMILES
C=Cc1c(C)c2[n-]c1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2]
InChIKey
NSMUHPMZFPKNMZ-VBYMZDBQSA-M
InChI
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Magnesium, [(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl (3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]-, (SP-4-2)-
  • Magnesium, [dihydrogen 21-carboxy-14-ethyl-13-formyl-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-κN23,κN24,κN25,κN26]magnesium
  • β-Chlorophyll
  • Magnesium, [3,7,11,15-tetramethyl-2-hexadecenyl 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoato(2-)-N23,N24,N25,N26]-, [SP-4-2-[3S-[3α(2E,7S*,11S*),4β,21β]]]-
  • Chlorophyll-β

Work with Chlorophyll B

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

Sodium copper chlorophyllin28302-36-547 % similar Chlorophylls1406-65-140 % similar Chlorophyll A479-61-837 % similar

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

Elsewhere

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