(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3
Thuốc Gốc
Small Molecule
CTHH: C27H36F2O3
PTK: 446.5697
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
446.5697
Monoisotopic mass
446.263251428
InChI
InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
InChI Key
InChIKey=AJODXHGZHBERGJ-JLYQOUBASA-N
IUPAC Name
(1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
Traditional IUPAC Name
(1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
SMILES
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CCOCC1=CC(F)=CC(F)=C1
Độ hòa tan
1.55e-03 g/l
logP
5.07
logS
-5.5
pKa (strongest acidic)
14.69
pKa (Strongest Basic)
-2.9
PSA
46.53 Å2
Refractivity
119.93 m3·mol-1
Polarizability
48.99 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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