2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 172643
• Molecular Formular: C71H104O2
• Molecular Mass: 989.58426
• Monoisotopic Mass: 988.80363257
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C
• InChI: InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+
• InChIKey: JRQRCGAQNZQEJS-WPPIEQSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]-3-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-yl]-3-methylnaphthalene-1,4-dione
• Synonyms: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyl-2,6,10,14,18,22,26,30,34,38,42,46-octatetracontadodecaen-1-yl]-3-methyl-1,4-naphthalenedione; Menaquinone 12

Database IDs

• CAS Number: 27670-93-5
• PubChem SID: 164228553
• PubChem CID: 6442143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 21.757421
• LogD (pH = 7.4): 21.757421
• Log P: 21.757421
• Molar Refractivity: 335.9276 cm^3
• Polarizability: 126.671745 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M218625

Menaquinones are isoprenoid quinones of the naphthalene series and belongs to the K2 Vitamin homologs. Menaquinones were originally discovered as the anti-hemorrhagic factor and now encompasses a variety of physiological processes.

REFERENCES

• Hiraishi, A., et al.: J. General App. Microbiol., 42, 457 (1996)
• Hiraishi, A., et al.: App. Microbiol. Biotechnol., 57, 248 (1996)
• Lim, B., et al.: Water Sci. Technol., 49, 255 (1996)