Carboxymycobactin T
Thuốc Gốc
Small Molecule
CTHH: C35H49FeN5O12
PTK: 787.635
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H49FeN5O12
Phân tử khối
787.635
Monoisotopic mass
787.27271419
InChI
InChI=1S/C35H50N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/q-3;+4/p-1/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1
InChI Key
InChIKey=GJJULHJRORAZCG-QMDLAEJKSA-M
IUPAC Name
(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-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-trien-30-yl]non-8-enoic acid
Traditional IUPAC Name
carboxymycobactin T
SMILES
OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1CCCC[C@@H](NC(=O)[C@@H]1CO[C@H](N1)C1=CC=CC=C1O2)C(=O)OCCC(=O)N[C@@H]1CCCCN(O3)C1=O
Độ hòa tan
2.40e-01 g/l
logP
2.11
logS
-3.5
pKa (strongest acidic)
4.86
pKa (Strongest Basic)
6.12
PSA
203.53 Å2
Refractivity
181.09 m3·mol-1
Polarizability
76.78 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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