(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
Thuốc Gốc
Small Molecule
CTHH: C20H28O3
PTK: 316.4345
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
316.4345
Monoisotopic mass
316.203844762
InChI
InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
InChI Key
InChIKey=LEOPSILMAOYZBO-IUTAEKPZSA-N
IUPAC Name
(1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol
Traditional IUPAC Name
(1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol
SMILES
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])[C@@]([H])(COC)C[C@]12C
Độ hòa tan
7.06e-03 g/l
logP
3.32
logS
-4.7
pKa (strongest acidic)
10.31
pKa (Strongest Basic)
-0.89
PSA
49.69 Å2
Refractivity
91.06 m3·mol-1
Polarizability
36.53 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
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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