(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADE
Thuốc Gốc
Small Molecule
CTHH: C19H22O7
PTK: 362.3738
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H22O7
Phân tử khối
362.3738
Monoisotopic mass
362.136553058
InChI
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1
InChI Key
InChIKey=NEQZWEXWOFPKOT-RCPUWQGCSA-N
IUPAC Name
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione
Traditional IUPAC Name
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione
SMILES
[H][C@@]1(C)C\C=C\C(=O)[C@@]([H])(O)[C@@]([H])(O)C\C=C\C2=CC(OC)=CC(O)=C2C(=O)O1
Độ hòa tan
3.30e-01 g/l
logP
2.57
logS
-3
pKa (strongest acidic)
9.59
pKa (Strongest Basic)
-3.3
PSA
113.29 Å2
Refractivity
96.77 m3·mol-1
Polarizability
36.21 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
6
H Bond Donor Count
3
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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