Cyclotheonamide A
Thuốc Gốc
Small Molecule
CTHH: C36H45N9O8
PTK: 731.798
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
731.798
Monoisotopic mass
731.339109461
InChI
InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1
InChI Key
InChIKey=CDWXSPKJKIUEQF-AOLOITIXSA-N
IUPAC Name
N-[(3R,7R,10R,16S,21aS)-7-benzyl-3-(3-carbamimidamidopropyl)-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-j]1,4,8,11,15-pentaazacyclononadecan-16-yl]formamide
Traditional IUPAC Name
cyclotheonamide A
SMILES
NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C/[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C1=O)NC=O
Độ hòa tan
4.53e-02 g/l
logP
-1.4
logS
-4.2
pKa (strongest acidic)
9.5
pKa (Strongest Basic)
11.94
PSA
265.01 Å2
Refractivity
202.64 m3·mol-1
Polarizability
75.02 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
11
H Bond Donor Count
9
Physiological Charge
1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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