1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
Thuốc Gốc
Small Molecule
CTHH: C16H24O4
PTK: 280.3594
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
280.3594
Monoisotopic mass
280.167459256
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
InChI Key
InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N
IUPAC Name
(1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one
Traditional IUPAC Name
brefeldin A
SMILES
[H][C@]1(O)C[C@@]2([H])\C=C\CCC[C@]([H])(C)OC(=O)\C=C\[C@@]([H])(O)[C@]2([H])C1
Độ hòa tan
8.12e-01 g/l
logP
2.01
logS
-2.5
pKa (strongest acidic)
14.42
pKa (Strongest Basic)
-2.7
PSA
66.76 Å2
Refractivity
78.75 m3·mol-1
Polarizability
30.85 Å3
Rotatable Bond Count
0
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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