N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Me
Thuốc Gốc
Small Molecule
CTHH: C42H60N6O11
PTK: 824.9594
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
824.9594
Monoisotopic mass
824.432006792
InChI
InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26-,31+,32-,37+/m1/s1
InChI Key
InChIKey=YFSXYWAZCKMYJN-IRWFPOEQSA-N
IUPAC Name
(8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid
Traditional IUPAC Name
(8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid
SMILES
CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC=C(O)C(=C2)C2=CC(C[C@H](NC(=O)[C@@H](C)NC1=O)C(O)=O)=CC=C2O
Độ hòa tan
8.15e-03 g/l
logP
2.02
logS
-5
pKa (strongest acidic)
3.54
pKa (Strongest Basic)
-2.8
PSA
255.01 Å2
Refractivity
216.78 m3·mol-1
Polarizability
88.17 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
11
H Bond Donor Count
8
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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