6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin
Thuốc Gốc
Small Molecule
CTHH: C28H24FeN4O4
PTK: 536.36
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H24FeN4O4
Phân tử khối
536.36
Monoisotopic mass
536.114697409
InChI
InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+4/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-;
InChI Key
InChIKey=OGSDPEJQVNAKLA-ZTZLPJICSA-L
IUPAC Name
(1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-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
(1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-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
CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe@]35N6C(=C4)C(C)=C(C(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C)=C4C(O)=O
Độ hòa tan
2.57e-03 g/l
logP
0.31
logS
-5.4
pKa (strongest acidic)
2.42
PSA
92.22 Å2
Refractivity
143.17 m3·mol-1
Polarizability
58.74 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
8
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
National Drug Code Directory
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