12-Phenylheme
Thuốc Gốc
Small Molecule
CTHH: C40H38FeN4O4
PTK: 694.599
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
694.599
Monoisotopic mass
694.224247857
InChI
InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/t24-,26-;/m0./s1
InChI Key
InChIKey=QYZKGXFDXHPSJI-YLQNXEDKSA-L
IUPAC Name
(14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-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-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)
Traditional IUPAC Name
12-phenylheme
SMILES
C[C@H]1[C@H](C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5C(CCC(O)=O)=C(C)C6=[N+]5[Fe]5(N34)N3C(=C6)C(C)=C(C=C)C3=C(C1=[N+]25)C1=CC=CC=C1
Độ hòa tan
5.68e-04 g/l
logP
2.34
logS
-6.1
pKa (strongest acidic)
3.19
PSA
92.22 Å2
Refractivity
194.38 m3·mol-1
Polarizability
77.28 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
9
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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