Desvancosaminyl Vancomycin
Thuốc Gốc
Small Molecule
CTHH: C59H62Cl2N8O22
PTK: 1306.07
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C59H62Cl2N8O22
Phân tử khối
1306.07
Monoisotopic mass
1304.335571122
InChI
InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,59+/m1/s1
InChI Key
InChIKey=QCHYVJAUGVHJHX-XSLNMYAPSA-N
IUPAC Name
(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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
(1R,2R,18R,19R,22R,25R,28R,40R)-22-(carbamoylmethyl)-47,49-dichloro-2,18,32,35,37-pentahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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
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]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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(Cl)=C2
Độ hòa tan
2.26e-01 g/l
logP
-4
logS
-3.8
pKa (strongest acidic)
3.08
pKa (Strongest Basic)
8.29
PSA
486.01 Å2
Refractivity
310.95 m3·mol-1
Polarizability
121.78 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
21
H Bond Donor Count
18
Physiological Charge
0
Number of Rings
9
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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