Hybrid Between B and C Type Hemes (Protoporphyrin Ixcontaining Fe)
Thuốc Gốc
Small Molecule
CTHH: C34H34FeN4O4
PTK: 618.503
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H34FeN4O4
Phân tử khối
618.503
Monoisotopic mass
618.192947729
InChI
InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChI Key
InChIKey=NQJHVSISPZOPNZ-RGGAHWMASA-L
IUPAC Name
(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
Traditional IUPAC Name
(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
SMILES
CCC1=C(C)C2=[N+]3C1=CC1=C(C)C(C=C)=C4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe@@]3(N3C(=C2)C(C)=C(CCC(O)=O)C3=C6)N14
Độ hòa tan
1.98e-03 g/l
logP
2.15
logS
-5.5
pKa (strongest acidic)
3.29
PSA
92.22 Å2
Refractivity
169.73 m3·mol-1
Polarizability
70.52 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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