L-709,587
Thuốc Gốc
Small Molecule
CTHH: C52H76N2O13
PTK: 937.1654
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
937.1654
Monoisotopic mass
936.534740528
InChI
InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1
InChI Key
InChIKey=APSPCHLQXFEUHG-ZOQAXNDZSA-N
IUPAC Name
(1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methyl-1H-indol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
Traditional IUPAC Name
(1R,9R,12R,13S,14R,17S,20R,21R,23R,24R,25R,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-12-[(1E)-1-[(1R,3R,4R)-3-methoxy-4-[(1-methylindol-5-yl)oxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
SMILES
CC[C@H]1\C=C(C)\[C@H](O)[C@H](C)C[C@@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@H]2OC)C(=O)C(=O)N2CCCC[C@@H]2C(=O)O[C@H]([C@@H](C)[C@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](OC2=CC=C3N(C)C=CC3=C2)[C@@H](C1)OC
Độ hòa tan
4.55e-03 g/l
logP
6.96
logS
-5.3
pKa (strongest acidic)
9.96
pKa (Strongest Basic)
-2.9
PSA
192.52 Å2
Refractivity
252.66 m3·mol-1
Polarizability
101.25 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
12
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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