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162224770 molecular structure
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methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-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),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate

ChemBase ID: 130491
Molecular Formular: C55H70MgN4O6
Molecular Mass: 907.4725
Monoisotopic Mass: 906.51457768
SMILES and InChIs

SMILES:
CCC1=C(C2=Cc3c(c(c4n3[Mg]n3c(=CC1=N2)c(c1c3=C(C2=NC(=C4)[C@H]([C@@H]2CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C1=O)C(=O)OC)C)C)C=C)C=O
Canonical SMILES:
COC(=O)[C@@H]1C2=c3c(C1=O)c(c1=CC4=NC(=Cc5n([Mg]n31)c(C=C1N=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]1C)c(c5C=C)C)C(=C4CC)C=O)C
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
InChIKey:
NSMUHPMZFPKNMZ-VBYMZDBQSA-M

Cite this record

CBID:130491 http://www.chembase.cn/molecule-130491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-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),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
IUPAC Traditional name
methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-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),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
Synonyms
Chlorophyll b
PubChem SID
162224770
PubChem CID
11593175
25244471
CHEBI ID
27888
Chemspider ID
16739843
Wikipedia Title
Chlorophyll_b

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7850883  H Acceptors
H Donor LogD (pH = 5.5) 11.409419 
LogD (pH = 7.4) 10.881815  Log P 12.0109 
Molar Refractivity 262.9743 cm3 Polarizability 105.7779 Å3
Polar Surface Area 122.38 Å2 Rotatable Bonds 23 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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