Deoxy-Bigchap
Thuốc Gốc
Small Molecule
CTHH: C42H75N3O15
PTK: 862.056
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
862.056
Monoisotopic mass
861.519818745
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+,41+,42-/m1/s1
InChI Key
InChIKey=OJSUWTDDXLCUFR-YVKIRAPASA-N
IUPAC Name
(2S,3S,4R,5R)-N-{3-[(4R)-4-[(1S,2S,5S,7S,10R,11S,14S,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-{3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamido]propyl}pentanamido]propyl}-2,3,4,5,6-pentahydroxyhexanamide
Traditional IUPAC Name
deoxy-bigchap
SMILES
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Độ hòa tan
3.61e-01 g/l
logP
-4.8
logS
-3.4
pKa (strongest acidic)
11.7
pKa (Strongest Basic)
-3.5
PSA
321.27 Å2
Refractivity
216.59 m3·mol-1
Polarizability
94.25 Å3
Rotatable Bond Count
22
H Bond Acceptor Count
15
H Bond Donor Count
14
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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