Bulgecin A
Thuốc Gốc
Small Molecule
CAS: 92953-54-3
CTHH: C16H30N3O14S2
PTK: 552.551
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
552.551
Monoisotopic mass
552.116919063
InChI
InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10+,11-,12+,13+,14+,16-/m1/s1
InChI Key
InChIKey=RPNZWZDLNYCCIG-RWQOYFMZSA-O
IUPAC Name
(2S,3S,5R)-3-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-ium
Traditional IUPAC Name
bulgecin A
SMILES
CC(=O)N[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C(=O)NCCS(O)(=O)=O
Độ hòa tan
5.61e+00 g/l
logP
-7.7
logS
-2
pKa (strongest acidic)
-1.9
pKa (Strongest Basic)
8.56
PSA
271.93 Å2
Refractivity
121.67 m3·mol-1
Polarizability
49.97 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
13
H Bond Donor Count
8
Physiological Charge
-1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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