Bacteriochlorophyll A
Thuốc Gốc
Small Molecule
CAS: 17499-98-8
CTHH: C55H74MgN4O6
PTK: 911.504
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C55H74MgN4O6
Phân tử khối
911.504
Monoisotopic mass
910.545878018
InChI
InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+;/t31-,32-,34+,35+,39+,40+,51+;/m1./s1
InChI Key
InChIKey=ZSERVQBSOBTXFV-DHHJBRQQSA-M
IUPAC Name
(5S,12S,13S,22S,23S)-17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium)
Traditional IUPAC Name
bacteriochlorophyll A
SMILES
CC[C@H]1[C@H](C)C2=CC3=C(C(C)=O)C(C)=C4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5([N+]2=C1C=C1C(C)=C2C(=O)[C@@H](C(=O)OC)C6=C2N51)N34
Độ hòa tan
2.84e-05 g/l
logP
2.78
logS
-7.5
pKa (strongest acidic)
4.19
pKa (Strongest Basic)
-6.7
PSA
104.36 Å2
Refractivity
266.36 m3·mol-1
Polarizability
110.77 Å3
Rotatable Bond Count
22
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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