Siroheme
Thuốc Gốc
Small Molecule
CAS: 52553-42-1
CTHH: C42H42FeN4O16
PTK: 914.645
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
914.645
Monoisotopic mass
914.194523449
InChI
InChI=1S/C42H42N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-4;+4/b25-13-,27-14-,31-15-,32-16-;/t41-,42-;/m0./s1
InChI Key
InChIKey=PGYXHNRRBJLFEV-NBUGCWMUSA-N
IUPAC Name
3-[(1S,5S,10S)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-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-3,6,8,11,13,15,17,19,21(24)-nonaen-4-yl]propanoic acid
Traditional IUPAC Name
siroheme
SMILES
C[C@@]1(CC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(CCC(O)=O)[C@](C)(CC(O)=O)C8=CC(N2[Fe@]6(N34)N78)=C1CCC(O)=O)C(CC(O)=O)=C5CCC(O)=O
Độ hòa tan
2.96e-01 g/l
logP
-0.61
logS
-3.5
pKa (strongest acidic)
2.65
PSA
313.05 Å2
Refractivity
218.95 m3·mol-1
Polarizability
91.55 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
19
H Bond Donor Count
8
Physiological Charge
-7
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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