Tìm theo
1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3
Thuốc Gốc
Small Molecule
CTHH: C29H48O4
PTK: 460.689
1-alpha, 25-dihydroxyl-20-epi-22-oxa-24, 26 ,27-trihomovitamin D3 is a solid. This compound belongs to the vitamin D and derivatives class of chemicals. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. It is known to target the vitamin D3 receptor.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H48O4
Phân tử khối
460.689
Monoisotopic mass
460.355260024
InChI
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1
InChI Key
InChIKey=KLZOTDOJMRMLDX-UWVZFVHNSA-N
IUPAC Name
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Traditional IUPAC Name
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
SMILES
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@@H]2\C(CCC[C@@]12C)=C/C=C1/C[C@H](O)C[C@@H](O)C1=C
Độ hòa tan
6.32e-03 g/l
logP
4.36
logS
-4.9
pKa (strongest acidic)
14.25
pKa (Strongest Basic)
-2.8
PSA
69.92 Å2
Refractivity
137.52 m3·mol-1
Polarizability
56.07 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03451
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936681
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505581
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