3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]
Thuốc Gốc
Small Molecule
CTHH: C24H29NO7
PTK: 443.4896
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
443.4896
Monoisotopic mass
443.194402287
InChI
InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChI Key
InChIKey=XADCWKSMHQPTGH-OFBLZTNGSA-N
IUPAC Name
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid
Traditional IUPAC Name
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid
SMILES
[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)CCC(=O)[C@@](C)(CCC(=O)NC2=C(O)C=CC(C(O)=O)=C2O)[C@]31[H]
Độ hòa tan
1.44e-02 g/l
logP
3.24
logS
-4.5
pKa (strongest acidic)
2.96
pKa (Strongest Basic)
-3.4
PSA
133.16 Å2
Refractivity
115.72 m3·mol-1
Polarizability
44.67 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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