Tìm theo
Seocalcitol
Các tên gọi khác (4 ) :
  • (5Z,7E,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestapentaene-1,3,25-triol
  • 22-24-DIENE-24A,26A,27A,TRIHOMO-1ALPHA,25-DIHYDROXYVITAMIN D3
  • CB-1089
  • EB-1089
Thuốc điều trị ung thư
Thuốc Gốc
Small Molecule
CAS: 134404-52-7
CTHH: C30H46O3
PTK: 454.6844
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H46O3
Phân tử khối
454.6844
Monoisotopic mass
454.344695338
InChI
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13-,24-14-/t21-,25+,26-,27-,28-,29+/m1/s1
InChI Key
InChIKey=LVLLALCJVJNGQQ-ZCPUWASBSA-N
IUPAC Name
(1S,3R,5Z)-5-{2-[(1R,3aR,4Z,7aS)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Traditional IUPAC Name
seocalcitol
SMILES
CCC(O)(CC)\C=C\C=C\[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
3.82e-03 g/l
logP
5.27
logS
-5.1
pKa (strongest acidic)
14.39
pKa (Strongest Basic)
-1
PSA
60.69 Å2
Refractivity
142.26 m3·mol-1
Polarizability
55.61 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04258
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936934
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507218
... loading
... loading