N-Butyl-11-[(7r,8r,9s,13s,14s,17s)-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6h-
Thuốc Gốc
Small Molecule
CTHH: C34H55NO3
PTK: 525.8054
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C34H55NO3
Phân tử khối
525.8054
Monoisotopic mass
525.418194631
InChI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31-,33-,34+/m1/s1
InChI Key
InChIKey=BVVFOLSZMQVDKV-ILEXQBCSSA-N
IUPAC Name
N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide
Traditional IUPAC Name
N-butyl-11-[(1S,9R,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-9-yl]-N-methylundecanamide
SMILES
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=CC(O)=CC=C2[C@H]2CC[C@]3(C)[C@H](O)CC[C@H]3[C@H]12
Độ hòa tan
1.43e-04 g/l
logP
8.12
logS
-6.6
pKa (strongest acidic)
10.32
pKa (Strongest Basic)
0.29
PSA
60.77 Å2
Refractivity
157.62 m3·mol-1
Polarizability
66.31 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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