Deglucobalhimycin
Thuốc Gốc
Small Molecule
CTHH: C60H65Cl2N9O20
PTK: 1303.112
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C60H65Cl2N9O20
Phân tử khối
1303.112
Monoisotopic mass
1301.372290979
InChI
InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42+,44-,45-,46-,47-,48-,49-,51+,59-/m1/s1
InChI Key
InChIKey=ABWSMPORYONAHZ-MLCXWKRQSA-N
IUPAC Name
(1R,2S,18R,19R,22R,25R,28R,40R)-2-{[(2R,4R,6R)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37,48-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
Traditional IUPAC Name
deglucobalhimycin
SMILES
CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=CC4=CC(OC5=CC=C(C=C5Cl)[C@H](O[C@H]5C[C@@](C)(N)C(O)(O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(N)=O)NC1=O)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1[C@@H](NC5=O)C(O)=O)=C3O)C(Cl)=C2
Độ hòa tan
1.55e-01 g/l
logP
-2.9
logS
-3.9
pKa (strongest acidic)
2.99
pKa (Strongest Basic)
8.75
PSA
471.57 Å2
Refractivity
315.93 m3·mol-1
Polarizability
125.05 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
20
H Bond Donor Count
17
Physiological Charge
1
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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