Heme C
Thuốc Gốc
Small Molecule
CTHH: C34H34FeN4O4
PTK: 618.503
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
618.503
Monoisotopic mass
618.192947729
InChI
InChI=1S/C34H34N4O4.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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;
InChI Key
InChIKey=HXQIYSLZKNYNMH-STIJKOADSA-N
IUPAC Name
3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
Traditional IUPAC Name
heme C
SMILES
C\C=C1\C(C)=C2C=C3N4C(=CC5=C(CCC(O)=O)C(C)=C6C=C7N8C(C=C1N2[Fe@]48N56)=C(C)\C7=C\C)C(CCC(O)=O)=C3C
Độ hòa tan
9.40e-01 g/l
logP
0.19
logS
-2.8
pKa (strongest acidic)
3.17
pKa (Strongest Basic)
9.05
PSA
89.25 Å2
Refractivity
174.1 m3·mol-1
Polarizability
70.53 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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