Tìm theo
Geldanamycin
Thuốc Gốc
Small Molecule
CAS: 30562-34-6
CTHH: C29H40N2O9
PTK: 560.6359
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H40N2O9
Phân tử khối
560.6359
Monoisotopic mass
560.273380888
InChI
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17+,22+,23+,24+,26+/m0/s1
InChI Key
InChIKey=QTQAWLPCGQOSGP-GBTDJJJQSA-N
IUPAC Name
(8R,9R,12R,13R,14R,16S)-13-hydroxy-8,14,19-trimethoxy-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)-13-hydroxy-8,14,19-trimethoxy-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(OC)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
6.34e-03 g/l
logP
2.15
logS
-5
pKa (strongest acidic)
12.77
pKa (Strongest Basic)
-3.3
PSA
163.48 Å2
Refractivity
152.68 m3·mol-1
Polarizability
57.77 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02424
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936377
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505674
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11222
ChemSpider
http://www.chemspider.com/Chemical-Structure.3342.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50227098
PharmGKB
http://www.pharmgkb.org/drug/PA152031327
Wikipedia
http://en.wikipedia.org/wiki/Geldanamycin
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