Tìm theo
Ge2270a
Thuốc Gốc
Small Molecule
CAS: 2007-07-0
CTHH: C56H55N15O10S6
PTK: 1290.52
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C56H55N15O10S6
Phân tử khối
1290.52
Monoisotopic mass
1289.258057195
InChI
InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30+,35+,39-,43-,44-/m0/s1
InChI Key
InChIKey=JMDULECOHIXMNX-RGTZWTTFSA-N
IUPAC Name
(2R)-1-{[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2R)-1-{[(4R)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide
SMILES
CNC(=O)C[C@@H]1NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC(=N2)[C@@H](NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC1=N2)C(C)C)[C@@H](O)C1=CC=CC=C1)C1=NC(=CS1)C1=N[C@H](CO1)C(=O)N1CCC[C@@H]1C(N)=O
Độ hòa tan
1.25e-02 g/l
logP
4.27
logS
-5
pKa (strongest acidic)
11.11
pKa (Strongest Basic)
0.3
PSA
350.18 Å2
Refractivity
350.49 m3·mol-1
Polarizability
131.66 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
17
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
11
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02975
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936544
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508431
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C12068
ChemSpider
http://www.chemspider.com/Chemical-Structure.17286451.html
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