2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID
Thuốc Gốc
Small Molecule
CTHH: C23H20O10
PTK: 456.3989
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
456.3989
Monoisotopic mass
456.10564686
InChI
InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
InChI Key
InChIKey=VJLMRHSHSNLOGC-NOPZTHQXSA-N
IUPAC Name
(2R,3S)-2,3-bis({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})pentanedioic acid
Traditional IUPAC Name
(2R,3S)-2,3-bis({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})pentanedioic acid
SMILES
[H][C@@](CC(O)=O)(OC(=O)\C=C\C1=CC=C(O)C=C1)[C@@]([H])(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O
Độ hòa tan
2.87e-02 g/l
logP
3.72
logS
-4.2
pKa (strongest acidic)
3.17
pKa (Strongest Basic)
-6
PSA
167.66 Å2
Refractivity
113.93 m3·mol-1
Polarizability
44.3 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-2
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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