Coprogen
Thuốc Gốc
Small Molecule
CAS: 31418-71-0
CTHH: C35H53FeN6O13
PTK: 821.673
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H53FeN6O13
Phân tử khối
821.673
Monoisotopic mass
821.302002945
InChI
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;/t27-,28-,29-;/m0./s1
InChI Key
InChIKey=FQIVLXIUJLOKPL-XKSPKKCDSA-N
IUPAC Name
N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
Traditional IUPAC Name
N-[(1S,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3},21$l^{3},32,33,34$l^{3},35-heptaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
SMILES
CC(=O)N[C@H]1CCCN2O[Fe]345(ON(CCC[C@@H]6NC(=O)[C@H](CCCN(O3)C(\C=C(C)/CCOC1=O)=[O]4)NC6=O)C(\C=C(\C)CCO)=[O]5)[O]=C2\C=C(/C)CCO
Độ hòa tan
1.95e+00 g/l
logP
0.76
logS
-2.6
PSA
293.89 Å2
Refractivity
227.57 m3·mol-1
Polarizability
81.74 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
0
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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