Jaspisamide A
Thuốc Gốc
Small Molecule
CTHH: C44H64N4O13
PTK: 856.998
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
856.998
Monoisotopic mass
856.446988154
InChI
InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37+,38+,39+,42+/m0/s1
InChI Key
InChIKey=VMTDLKOWOZYTPX-CQJHWTDNSA-N
IUPAC Name
(10R,11S,14R,16R,20R,21S)-14,16-dihydroxy-20-[(2R,3R,7S,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-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)-heptaene-12,18-dione
Traditional IUPAC Name
(10R,11S,14R,16R,20R,21S)-14,16-dihydroxy-20-[(2R,3R,7S,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl]-10-methoxy-11,21-dimethyl-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)-heptaene-12,18-dione
SMILES
CO[C@H](C\C=C\N(C)CO)[C@H](C)C(=O)CC[C@@H](C)[C@@H](C[C@H]1OC(=O)C[C@H](O)C[C@@H](O)CC(=O)[C@@H](C)[C@@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\CC[C@@H]1C)=N2)OC
Độ hòa tan
2.13e-02 g/l
logP
4.25
logS
-4.6
pKa (strongest acidic)
13.97
pKa (Strongest Basic)
4.42
PSA
230.15 Å2
Refractivity
244.04 m3·mol-1
Polarizability
93.44 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
13
H Bond Donor Count
3
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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