9,10-Deepithio-9,10-Didehydroacanthifolicin
ionophores
Thuốc Gốc
Small Molecule
CAS: 78111-17-8
CTHH: C44H68O13
PTK: 805.0029
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
805.0029
Monoisotopic mass
804.465992262
InChI
InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,41-,42-,43+,44+/m1/s1
InChI Key
InChIKey=QNDVLZJODHBUFM-NHKYITFXSA-N
IUPAC Name
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
Traditional IUPAC Name
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILES
C[C@@H](C[C@H](O)[C@@H]1O[C@@H]2CC[C@]3(CC[C@H](O3)\C=C\[C@@H](C)[C@H]3CC(C)=C[C@]4(O[C@@H](C[C@@](C)(O)C(O)=O)CC[C@@H]4O)O3)O[C@@H]2[C@@H](O)C1=C)[C@@H]1O[C@]2(CCCCO2)CC[C@H]1C
Độ hòa tan
4.42e-03 g/l
logP
5.13
logS
-5.3
pKa (strongest acidic)
3.76
pKa (Strongest Basic)
-3.2
PSA
182.83 Å2
Refractivity
210.78 m3·mol-1
Polarizability
88.85 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
13
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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