BV2
Thuốc Gốc
Small Molecule
CTHH: C51H79N11O22
PTK: 1198.2335
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C51H79N11O22
Phân tử khối
1198.2335
Monoisotopic mass
1197.540113267
InChI
InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t38-,39-,40-,41-,42+,43+,44-,45-,48-,49-/m1/s1
InChI Key
InChIKey=RJLCAAJYVGPDFG-SUFADMTCSA-N
IUPAC Name
2-amino-3-({[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]carbamoyl}oxy)propyl N-[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]carbamate
Traditional IUPAC Name
BV2
SMILES
NC(COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1
Độ hòa tan
6.91e-01 g/l
logP
-4.8
logS
-3.2
pKa (strongest acidic)
12.01
pKa (Strongest Basic)
8.88
PSA
464.24 Å2
Refractivity
294.25 m3·mol-1
Polarizability
125.99 Å3
Rotatable Bond Count
32
H Bond Acceptor Count
25
H Bond Donor Count
13
Physiological Charge
3
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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