10-(4-Dimethylamino-5-Hydroxy-6-Methyl-Tetrahydro-Pyran-2-Yloxy)-8-Ethyl-1,8,11-Trihydroxy-7,8,9,10-
Thuốc Gốc
Small Molecule
CTHH: C28H33NO8
PTK: 511.5635
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H33NO8
Phân tử khối
511.5635
Monoisotopic mass
511.220617037
InChI
InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20+,24-,28-/m0/s1
InChI Key
InChIKey=BLGDWFJQIHBUJY-KZCXHDHUSA-N
IUPAC Name
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
Traditional IUPAC Name
(8S,10S)-10-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8-ethyl-1,8,11-trihydroxy-9,10-dihydro-7H-tetracene-5,12-dione
SMILES
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2C1)C(=O)C1=CC=CC(O)=C1C3=O
Độ hòa tan
2.44e-01 g/l
logP
3.54
logS
-3.3
pKa (strongest acidic)
8.95
pKa (Strongest Basic)
8.26
PSA
136.76 Å2
Refractivity
135.98 m3·mol-1
Polarizability
54.09 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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