Heme D
Thuốc Gốc
Small Molecule
CTHH: C34H32FeN4O10
PTK: 712.484
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H32FeN4O10
Phân tử khối
712.484
Monoisotopic mass
712.146785397
InChI
InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/t33-,34+;/m1./s1
InChI Key
InChIKey=LZXRDVBJJHBQJH-VBAOBBRWSA-L
IUPAC Name
(1R,4S,19R)-10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2$l^{5},22$l^{5},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-2(6),3(24),7,9,11,13,15,17,21-nonaene-2,22-bis(ylium)
Traditional IUPAC Name
heme D
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5[N+]6=C(C=C7[N+]8=C(C=C1N2[Fe@]68N34)C(=O)[C@@]7(C)CC(O)=O)C(=O)[C@]5(C)CC(O)=O
Độ hòa tan
1.32e-03 g/l
logP
-3.5
logS
-5.8
pKa (strongest acidic)
2.53
pKa (Strongest Basic)
-8.8
PSA
200.96 Å2
Refractivity
173.6 m3·mol-1
Polarizability
72.65 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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