Ncs-Chromophore
Thuốc Gốc
Small Molecule
CAS: 81604-85-5
CTHH: C35H33NO12
PTK: 659.636
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
659.636
Monoisotopic mass
659.200275525
InChI
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26+,28-,29-,30-,31-,33+,35?/m0/s1
InChI Key
InChIKey=QZGIWPZCWHMVQL-JDPUZSTRSA-N
IUPAC Name
(6S,11S,12S)-11-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
Traditional IUPAC Name
(6S,11S,12S)-11-{[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.0^{4,6}]trideca-1(13),9-dien-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
SMILES
CN[C@@H]1[C@@H](O[C@@H]2[C@@H](OC(=O)C3=C(O)C=CC4=C3C=C(OC)C=C4C)C=C3C#CC4(O[C@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@@H](C)[C@H](O)[C@H]1O
Độ hòa tan
2.67e-02 g/l
logP
3.58
logS
-4.4
pKa (strongest acidic)
9.52
pKa (Strongest Basic)
8.1
PSA
174.77 Å2
Refractivity
167.38 m3·mol-1
Polarizability
65 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
11
H Bond Donor Count
4
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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