(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
Thuốc Gốc
Small Molecule
CTHH: C17H28O4
PTK: 296.4018
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
296.4018
Monoisotopic mass
296.198759384
InChI
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1
InChI Key
InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N
IUPAC Name
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Traditional IUPAC Name
10-deoxymethynolide
SMILES
[H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O
Độ hòa tan
2.45e-01 g/l
logP
3.6
logS
-3.1
pKa (strongest acidic)
14.45
pKa (Strongest Basic)
-3
PSA
63.6 Å2
Refractivity
82.8 m3·mol-1
Polarizability
33.23 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
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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