methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl
Thuốc Gốc
Small Molecule
CTHH: C23H31NO6
PTK: 417.4953
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H31NO6
Phân tử khối
417.4953
Monoisotopic mass
417.215137729
InChI
InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20+/m1/s1
InChI Key
InChIKey=LTDLIPXLSBMTFP-HQCMHGIWSA-N
IUPAC Name
methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate
Traditional IUPAC Name
methyl N-[(1E,5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-5H-pyran-2-yl]hexylidene]carbamate
SMILES
[H][C@@](C)(CCC\C=N\C(=O)OC)C1=CC(=O)[C@@]([H])(C(=O)C(\C)=C\C=C(/C)CCC)C(=O)O1
Độ hòa tan
1.73e-03 g/l
logP
4.54
logS
-5.4
pKa (strongest acidic)
0.98
pKa (Strongest Basic)
-2.5
PSA
99.1 Å2
Refractivity
116.4 m3·mol-1
Polarizability
45.49 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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