Cephalosporin Analog
Thuốc Gốc
Small Molecule
CTHH: C32H42N6O13S
PTK: 750.773
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
750.773
Monoisotopic mass
750.25305615
InChI
InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20-,21-,25-,28+/m1/s1
InChI Key
InChIKey=PEUIVMLYMKXUBF-ITDGDZGASA-N
IUPAC Name
(2S)-2-[(S)-carboxy(2-phenylacetamido)methyl]-5-[(3R)-3-[(4R)-4-carboxy-4-acetamidobutanamido]-3-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}propyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Traditional IUPAC Name
cephalosporin analog
SMILES
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC1=C(N[C@@H](SC1)[C@@H](NC(=O)CC1=CC=CC=C1)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O
Độ hòa tan
3.29e-02 g/l
logP
-2
logS
-4.4
pKa (strongest acidic)
3.11
PSA
306.73 Å2
Refractivity
179.8 m3·mol-1
Polarizability
74.17 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
14
H Bond Donor Count
10
Physiological Charge
-3
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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