Carboxymycobactin S
Thuốc Gốc
Small Molecule
CTHH: C36H51FeN5O12
PTK: 801.661
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
801.661
Monoisotopic mass
801.288364254
InChI
InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6+;/t24-,26+,27-,28+,30-,31-;/m0./s1
InChI Key
InChIKey=FHVPNAZTTVYYAS-JSXYRWHJSA-M
IUPAC Name
(8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1^{1,31}.1^{9,12}.1^{22,27}.0^{3,8}]octatriaconta-3,5,7,9(38)-tetraen-30-yl]non-8-enoic acid
Traditional IUPAC Name
carboxymycobactin S
SMILES
C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34O[C@@H](\C=C\CCCCCCC(O)=O)[N@](CCCC[C@H](NC(=O)[C@H]5COC(=N5)C5=CC=CC=C5O3)C(=O)O1)O4)C2=O
Độ hòa tan
1.03e-01 g/l
logP
2.33
logS
-3.9
pKa (strongest acidic)
4.88
pKa (Strongest Basic)
7.08
PSA
207.02 Å2
Refractivity
186.43 m3·mol-1
Polarizability
78.1 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
4
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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