Soraphen A
Thuốc Gốc
Small Molecule
CAS: 122547-72-2
CTHH: C29H44O8
PTK: 520.6549
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
520.6549
Monoisotopic mass
520.303618384
InChI
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19+,20+,22-,23-,24+,25+,26-,27-,29-/m0/s1
InChI Key
InChIKey=WPMGNXPRKGXGBO-AKNGRICVSA-N
IUPAC Name
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
Traditional IUPAC Name
(1S,2S,5S,10S,11R,14S,15S,16R,17R,18S)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
SMILES
CO[C@H]1[C@H](O)[C@@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)C1=CC=CC=C1
Độ hòa tan
9.16e-03 g/l
logP
4.49
logS
-4.8
pKa (strongest acidic)
10.6
pKa (Strongest Basic)
-3.4
PSA
103.68 Å2
Refractivity
139.94 m3·mol-1
Polarizability
57.32 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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