Aeruginosin 98-B
Thuốc Gốc
Small Molecule
CTHH: C29H46N6O9S
PTK: 654.775
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H46N6O9S
Phân tử khối
654.775
Monoisotopic mass
654.30469779
InChI
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1
InChI Key
InChIKey=WZVRXEOKWMIDDV-FEUXNLHUSA-N
IUPAC Name
[(2S,3aS,6R,7aR)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3S)-2-[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]-octahydro-1H-indol-6-yl]oxidanesulfonic acid
Traditional IUPAC Name
aeruginosin 98-B
SMILES
CC[C@H](C)[C@@H](NC(=O)[C@@H](O)CC1=CC=C(O)C=C1)C(=O)N1[C@@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCNC(N)=N)OS(O)(=O)=O
Độ hòa tan
1.36e-01 g/l
logP
-0.24
logS
-3.7
pKa (strongest acidic)
-1.7
pKa (Strongest Basic)
11.79
PSA
244.47 Å2
Refractivity
174.04 m3·mol-1
Polarizability
68.76 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
11
H Bond Donor Count
8
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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