GIBBERELLIN A4
Thuốc Gốc
Small Molecule
CTHH: C19H24O5
PTK: 332.3909
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
332.3909
Monoisotopic mass
332.162373878
InChI
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
InChI Key
InChIKey=RSQSQJNRHICNNH-NFMPGMCNSA-N
IUPAC Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
Traditional IUPAC Name
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
SMILES
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@@]12CC[C@]([H])(O)[C@@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C(O)=O
Độ hòa tan
1.19e+00 g/l
logP
1.56
logS
-2.4
pKa (strongest acidic)
4.29
pKa (Strongest Basic)
-3
PSA
83.83 Å2
Refractivity
84.08 m3·mol-1
Polarizability
34.67 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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