1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthra
Các tên gọi khác (1) :
- DXA
Thuốc Gốc
Small Molecule
CTHH: C24H30O7
PTK: 430.4908
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H30O7
Phân tử khối
430.4908
Monoisotopic mass
430.199153314
InChI
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1
InChI Key
InChIKey=XGORHSPGULYMCV-HHYQQTLHSA-N
IUPAC Name
(3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one
Traditional IUPAC Name
DXA
SMILES
CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1
Độ hòa tan
1.27e-01 g/l
logP
3.72
logS
-3.5
pKa (strongest acidic)
8.87
pKa (Strongest Basic)
-3.1
PSA
124.29 Å2
Refractivity
116.22 m3·mol-1
Polarizability
46.15 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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