Rifamycin Cgp 4832
Thuốc Gốc
Small Molecule
CTHH: C49H65N3O15
PTK: 936.0515
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C49H65N3O15
Phân tử khối
936.0515
Monoisotopic mass
935.441568425
InChI
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1
InChI Key
InChIKey=CHVBGOATCBIEAJ-UDTOXXEUSA-N
IUPAC Name
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate
Traditional IUPAC Name
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate
SMILES
CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(O)=C(N4CCOCC4)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC4=CN(C)C=CC4)[C@H]1C)=C(O)[C@@H]2C(O)=C3C
Độ hòa tan
4.24e-02 g/l
logP
-1.7
logS
-4.3
pKa (strongest acidic)
-1.3
pKa (Strongest Basic)
7.13
PSA
243.32 Å2
Refractivity
254.27 m3·mol-1
Polarizability
97.18 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
15
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tương Tác Thuốc :
- Etravirine Etravirine, when used concomitantly with rifamycin, may experience a decrease in serum concentration. It is recommended to avoid concurrent therapy.
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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