4-Methoxy-E-Rhodomycin T
Thuốc Gốc
Small Molecule
CTHH: C31H37NO11
PTK: 599.6256
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H37NO11
Phân tử khối
599.6256
Monoisotopic mass
599.236661031
InChI
InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18+,24+,25-,31+/m0/s1
InChI Key
InChIKey=XSSVYBYWQBNYOH-AEBUBZPMSA-N
IUPAC Name
methyl (1S,2R,4S)-4-{[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
Traditional IUPAC Name
4-methoxy-E-rhodomycin T
SMILES
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@@H]1C(=O)OC)C(=O)C1=CC=CC(OC)=C1C3=O
Độ hòa tan
4.31e-01 g/l
logP
3.11
logS
-3.1
pKa (strongest acidic)
9.22
pKa (Strongest Basic)
8.32
PSA
172.29 Å2
Refractivity
153.3 m3·mol-1
Polarizability
61.94 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
11
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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