3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN
Thuốc Gốc
Small Molecule
CTHH: C25H33NO3
PTK: 395.5344
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
395.5344
Monoisotopic mass
395.246043927
InChI
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
InChI Key
InChIKey=YVAJWBACBRSVPR-NDUHRLLKSA-N
IUPAC Name
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide
Traditional IUPAC Name
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide
SMILES
[H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O
Độ hòa tan
1.63e-04 g/l
logP
5.04
logS
-6.4
pKa (strongest acidic)
14.77
pKa (Strongest Basic)
-0.88
PSA
69.39 Å2
Refractivity
112.62 m3·mol-1
Polarizability
46.38 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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