Kabiramide C
Thuốc Gốc
Small Molecule
CTHH: C48H75N5O14
PTK: 946.1342
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C48H75N5O14
Phân tử khối
946.1342
Monoisotopic mass
945.531052133
InChI
InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29-,30+,31-,32-,33-,38+,39+,40-,41-,44+,45+,48+/m1/s1
InChI Key
InChIKey=XYKNXOJYKRVXBX-LBCSWZFUSA-N
IUPAC Name
(10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-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-18-one
Traditional IUPAC Name
(10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-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-18-one
SMILES
CO[C@H](C[C@H]1OC(=O)C[C@@H](C[C@@H](C)C[C@H](O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@H](OC)[C@H]1C)=N2)O[C@@H](N)O)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC)[C@H](C)\C=C\N(C)CO
Độ hòa tan
2.31e-02 g/l
logP
4.87
logS
-4.6
pKa (strongest acidic)
11.4
pKa (Strongest Basic)
7.6
PSA
257.56 Å2
Refractivity
268.12 m3·mol-1
Polarizability
102.94 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
15
H Bond Donor Count
4
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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