Sphinxolide B
Thuốc Gốc
Small Molecule
CTHH: C53H85NO14
PTK: 960.2403
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
960.2403
Monoisotopic mass
959.597006433
InChI
InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
InChI Key
InChIKey=MINVLQAHLUCDIO-GLLDUQGXSA-N
IUPAC Name
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
Traditional IUPAC Name
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
SMILES
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)/C[C@H](CC2=CC(=O)O[C@H]([C@H]2O)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@@H](O)C[C@@H](OC)\C=C\[C@@H]1C)OC)OC
Độ hòa tan
1.46e-03 g/l
logP
5.98
logS
-5.8
pKa (strongest acidic)
13.49
pKa (Strongest Basic)
-2.9
PSA
185.82 Å2
Refractivity
267.58 m3·mol-1
Polarizability
107.45 Å3
Rotatable Bond Count
17
H Bond Acceptor Count
12
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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