11-Deoxy-Beta-Rhodomycin
Thuốc Gốc
Small Molecule
CTHH: C40H51NO14
PTK: 769.8312
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C40H51NO14
Phân tử khối
769.8312
Monoisotopic mass
769.330955345
InChI
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27-,28-,29-,30-,37+,38-,39-,40+/m0/s1
InChI Key
InChIKey=OQDCVONZQOVIMP-LFGWXRNCSA-N
IUPAC Name
(7S,8R,10S)-10-{[(2R,4R,5S,6R)-4-(dimethylamino)-5-{[(2S,4R,5R,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,7,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional IUPAC Name
11-deoxy-β-rhodomycin
SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@@H]1O)C(=O)C1=CC=CC(O)=C1C3=O
Độ hòa tan
2.92e-01 g/l
logP
4.05
logS
-3.4
pKa (strongest acidic)
8.82
pKa (Strongest Basic)
8.17
PSA
210.98 Å2
Refractivity
194.22 m3·mol-1
Polarizability
81.78 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
15
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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