Hydrogenobyrinic Acid
Thuốc Gốc
Small Molecule
CAS: 23599-55-5
CTHH: C45H60N4O14
PTK: 880.9763
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C45H60N4O14
Phân tử khối
880.9763
Monoisotopic mass
880.410602648
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m0/s1
InChI Key
InChIKey=MYMATQFDUQLSCD-WEIZKHOYSA-N
IUPAC Name
3-[(1S,2S,3R,4R,8R,9R,14R,18S,19S)-9,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanoic acid
Traditional IUPAC Name
3-[(1S,2S,3R,4R,8R,9R,14R,18S,19S)-9,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-4-yl]propanoic acid
SMILES
OC(=O)CC[C@H]1\C2=C\C3=N\C(=C(C)/C4=N[C@@H]([C@@H](CC(O)=O)[C@]4(C)CCC(O)=O)[C@@]4(C)N\C(=C(C)/C(=N2)[C@]1(C)CC(O)=O)[C@H](CCC(O)=O)[C@@]4(C)CC(O)=O)\[C@H](CCC(O)=O)C3(C)C
Độ hòa tan
1.43e-02 g/l
logP
0.89
logS
-4.8
pKa (strongest acidic)
3.09
pKa (Strongest Basic)
8.71
PSA
310.21 Å2
Refractivity
225.65 m3·mol-1
Polarizability
91.62 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
18
H Bond Donor Count
8
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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