BV4
Thuốc Gốc
Small Molecule
CTHH: C79H123N15O32
PTK: 1794.9032
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C79H123N15O32
Phân tử khối
1794.9032
Monoisotopic mass
1793.845856915
InChI
InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t58-,59-,64-,65-,70+,71+,72-,73-,76-,77-/m1/s1
InChI Key
InChIKey=BPHYTQORKHDHAH-SKBFATCSSA-N
IUPAC Name
2-amino-3-({[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamoyl}oxy)propyl N-[1-(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamate
Traditional IUPAC Name
BV4
SMILES
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O
Độ hòa tan
1.02e-01 g/l
logP
-6.5
logS
-4.2
pKa (strongest acidic)
12.01
pKa (Strongest Basic)
8.63
PSA
636.02 Å2
Refractivity
451.36 m3·mol-1
Polarizability
197.31 Å3
Rotatable Bond Count
64
H Bond Acceptor Count
39
H Bond Donor Count
17
Physiological Charge
4
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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