Ulapualide A
Thuốc Gốc
Small Molecule
CTHH: C46H66N4O13
PTK: 883.0352
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
883.0352
Monoisotopic mass
882.462638218
InChI
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1
InChI Key
InChIKey=DIOFXPZEAVIPDB-OYYPEJFMSA-N
IUPAC Name
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
Traditional IUPAC Name
(1E,3R,4S,5R,9R,10R)-11-[(10S,16R,20R,21S,22R)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
SMILES
CO[C@H](C[C@H]1OC(=O)C[C@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@@H](OC)[C@@H]1C)=N2)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)CO
Độ hòa tan
1.32e-02 g/l
logP
5.08
logS
-4.8
pKa (strongest acidic)
14.03
pKa (Strongest Basic)
4.36
PSA
226.99 Å2
Refractivity
251.67 m3·mol-1
Polarizability
95.57 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
12
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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