C-1027 Aromatized Chromophore
Thuốc Gốc
Small Molecule
CTHH: C43H45ClN3O13
PTK: 847.283
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
847.283
Monoisotopic mass
846.264091248
InChI
InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31+,34-,35-,37+,38+,41+,43+/m1/s1
InChI Key
InChIKey=SAWXMTQYIIZWNU-USRAUIIXSA-O
IUPAC Name
(3S,4S,14R,19R)-23-chloro-4-{[(2S,3R,4S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyloxy]-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium
Traditional IUPAC Name
(3S,4S,14R,19R)-23-chloro-4-{[(2S,3R,4S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-22-hydroxy-14-[(7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazin-5-yl)carbonyloxy]-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-aminium
SMILES
COC1=CC2=C(NC(=O)C(=C)O2)C(=C1)C(=O)O[C@H]1COC(=O)C[C@@H]([NH3+])C2=CC(O)=C(O[C@H]3C4=CC=C1C=C4C1=CC=C[C@@]31O[C@@H]1OC(C)(C)[C@H]([C@H](O)[C@H]1O)N(C)C)C(Cl)=C2
Độ hòa tan
9.27e-03 g/l
logP
3.57
logS
-5
pKa (strongest acidic)
8.95
pKa (Strongest Basic)
8.51
PSA
219.42 Å2
Refractivity
229.14 m3·mol-1
Polarizability
86.16 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
12
H Bond Donor Count
5
Physiological Charge
2
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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