(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE
Thuốc Gốc
Small Molecule
CTHH: C19H28N2O7S2
PTK: 460.565
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
460.565
Monoisotopic mass
460.13379264
InChI
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
InChI Key
InChIKey=AQSNIXKAKUZPSI-SSTWWWIQSA-N
IUPAC Name
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate
Traditional IUPAC Name
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate
SMILES
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O
Độ hòa tan
1.73e-02 g/l
logP
2.02
logS
-4.4
pKa (strongest acidic)
10.34
pKa (Strongest Basic)
-4.8
PSA
148.01 Å2
Refractivity
109.42 m3·mol-1
Polarizability
47.5 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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