Pyoverdine-Chromophore
Thuốc Gốc
Small Molecule
CTHH: C55H85N17O22
PTK: 1336.3641
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C55H85N17O22
Phân tử khối
1336.3641
Monoisotopic mass
1335.605507489
InChI
InChI=1S/C55H85N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-45,58,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/t27-,28-,30-,31-,32-,33-,35+,36+,37-,43-,44-,45+/m1/s1
InChI Key
InChIKey=IXTLVPXCZJJUQB-BXEOTLQGSA-N
IUPAC Name
3-{[(1R,4aS)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(3R,6R,9R,12R)-3,6-bis[(1R)-1-hydroxyethyl]-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-8,9-dihydroxy-1H,2H,3H,4H,4aH-pyrimido[1,2-a]quinolin-5-yl]carbamoyl}propanoic acid
Traditional IUPAC Name
pyoverdine-chromophore
SMILES
C[C@@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H]1CCN[C@H]2N1C1=CC(O)=C(O)C=C1C=C2NC(=O)CCC(O)=O)[C@@H](C)O
Độ hòa tan
1.62e+00 g/l
logP
-12
logS
-2.9
pKa (strongest acidic)
3.6
pKa (Strongest Basic)
11.85
PSA
607.93 Å2
Refractivity
333.18 m3·mol-1
Polarizability
133.57 Å3
Rotatable Bond Count
30
H Bond Acceptor Count
27
H Bond Donor Count
23
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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