Phenylferricrocin-Iron
Thuốc Gốc
Small Molecule
CTHH: C34H51FeN9O12
PTK: 833.667
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H51FeN9O12
Phân tử khối
833.667
Monoisotopic mass
833.300660274
InChI
InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1
InChI Key
InChIKey=SJKVBDKBQHKHPK-OVSNALSBSA-N
IUPAC Name
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron
Traditional IUPAC Name
N-{3-[(2S,5S,11R,17S)-11-benzyl-5,17-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron
SMILES
[Fe].CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O
logP
-5
pKa (strongest acidic)
7.93
pKa (Strongest Basic)
-5.7
PSA
296.22 Å2
Refractivity
191.17 m3·mol-1
Polarizability
79.61 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
12
H Bond Donor Count
9
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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