2-Formyl-Protoporphryn Ix
Thuốc Gốc
Small Molecule
CTHH: C33H32FeN4O5
PTK: 620.476
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H32FeN4O5
Phân tử khối
620.476
Monoisotopic mass
620.172212287
InChI
InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1
InChI Key
InChIKey=FHUDUDXQVBEXIJ-LZJJCVEBSA-N
IUPAC Name
3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-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
2-formyl-protoporphryn ix
SMILES
CC1=C2C=C3N4C(C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe]46N78)C(CCC(O)=O)=C5C)=C(C)\C3=C/O
Độ hòa tan
1.10e+00 g/l
logP
-0.7
logS
-2.8
pKa (strongest acidic)
3.16
pKa (Strongest Basic)
10.33
PSA
109.48 Å2
Refractivity
169.68 m3·mol-1
Polarizability
68.43 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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