Tìm theo
2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester
Thuốc Gốc
Small Molecule
CTHH: C18H18O6
PTK: 330.3319
2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester is a solid. This compound belongs to the naphthalenecarboxylic acids and derivatives. These are compounds containing a napthalene moiety with a ring carbon which bears a carboxylic acid group or a derivative. This drug targets the protein neocarzinostatin.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H18O6
Phân tử khối
330.3319
Monoisotopic mass
330.110338308
InChI
InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
InChI Key
InChIKey=XILHLKXLRFUQFI-QLPKVWCKSA-N
IUPAC Name
(1R,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Traditional IUPAC Name
(1R,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
SMILES
[H][C@]1(O)C=C[C@@]([H])(O)[C@]1([H])OC(=O)C1=C(O)C=CC2=C(C)C=C(OC)C=C12
Độ hòa tan
3.37e-01 g/l
logP
2.82
logS
-3
pKa (strongest acidic)
9.5
pKa (Strongest Basic)
-3.4
PSA
96.22 Å2
Refractivity
87.96 m3·mol-1
Polarizability
33.78 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08261
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=446415
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99444732
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