ginkgolide-J
Thuốc Gốc
Small Molecule
CAS: 107438-79-9
CTHH: C20H24O10
PTK: 424.3986
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H24O10
Phân tử khối
424.3986
Monoisotopic mass
424.136946988
InChI
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1
InChI Key
InChIKey=LMEHVEUFNRJAAV-UKWFQYJJSA-N
IUPAC Name
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
Traditional IUPAC Name
(1R,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
SMILES
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O
Độ hòa tan
6.96e+00 g/l
logP
-0.66
logS
-1.8
pKa (strongest acidic)
11.76
pKa (Strongest Basic)
-3.3
PSA
148.82 Å2
Refractivity
91.46 m3·mol-1
Polarizability
39.26 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
6
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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