Diacetyldeuteroheme
Thuốc Gốc
Small Molecule
CTHH: C34H32FeN4O6
PTK: 648.486
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H32FeN4O6
Phân tử khối
648.486
Monoisotopic mass
648.167126909
InChI
InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+4/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
InChI Key
InChIKey=BCMMAWSTAFYQMK-IDTMDVKXSA-L
IUPAC Name
(1S)-10-acetyl-15,19-bis(2-carboxyethyl)-5-(1-hydroxyethenyl)-4,9,14,20-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
diacetyldeuteroheme
SMILES
CC(=O)C1=C2C=C3C(C)=C(CCC(O)=O)C4=[N+]3[Fe@@]35N6C(=CC7=[N+]3C(=CC(N25)=C1C)C(C(O)=C)=C7C)C(C)=C(CCC(O)=O)C6=C4
Độ hòa tan
2.48e-03 g/l
logP
-0.67
logS
-5.5
pKa (strongest acidic)
3.24
pKa (Strongest Basic)
-5.9
PSA
129.52 Å2
Refractivity
172.38 m3·mol-1
Polarizability
71.38 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
6
H Bond Donor Count
3
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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