Tìm theo
17-Dmag
Thuốc Gốc
Small Molecule
CTHH: C32H48N4O8
PTK: 616.7455
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H48N4O8
Phân tử khối
616.7455
Monoisotopic mass
616.347214532
InChI
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1
InChI Key
InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N
IUPAC Name
(8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Traditional IUPAC Name
(8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
SMILES
CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O
Độ hòa tan
2.11e-02 g/l
logP
1.85
logS
-4.5
pKa (strongest acidic)
12.78
pKa (Strongest Basic)
7.31
PSA
169.52 Å2
Refractivity
172.38 m3·mol-1
Polarizability
66.01 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
2
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03080
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936572
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504670
ChemSpider
http://www.chemspider.com/Chemical-Structure.3674506.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=31996
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