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Seocalcitol

CAT: 0931-T19559-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0931-T19559-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134404-52-7
Target
Vitamin, Others
Related Pathways
Metabolism, Others
Bioactivity
Seocalcitol is an analog of vitamin D, binds vitamin D receptor protein from human osteosarcoma MG-63 cells (Kd : 0.27 nM) .
Smiles
[H][C@@]12CC[C@H]([C@H](C)\C=C\C=C\C(O)(CC)CC)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C
Molecular Formula
C30H46O3
Molecular Weight
454.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Seocalcitol

Seocalcitol is a vitamin D3 analogue with potential antineoplastic activity. Seocalcitol binds to and activates the vitamin D receptor, a cytoplasmic polypeptide expressed in normal vitamin D responsive tissues, but also overexpressed in certain cancers including hepatocellular carcinoma and pancreatic cancer. Mediated through vitamin D receptor, this agent induces cancer cell differentiation, inhibits cancer cell growth and induces apoptosis. In addition, seocalcitol may also induce growth arrest and apoptosis independent of vitamin D receptor activation through mechanisms that are not fully elucidated.

CAS Number134404-52-7
PubChem CID5288149
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC30H46O3
Molecular Weight454.7
XLogP5.8
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity812
SMILES
CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
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
InChIKey
LVLLALCJVJNGQQ-SEODYNFXSA-N
Chemical Structure
2D Structure
2D structure of Seocalcitol
CAS: 134404-52-7
CID: 5288149
Formula: C30H46O3
MW: 454.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.7
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass454.34469533
Monoisotopic Mass454.34469533
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3814-1Seocalcitol
A11569-25Seocalcitol 25mg
A11569-100Seocalcitol 100mg
A11569-50Seocalcitol 50mg
A11569-1Seocalcitol 1mg
A11569-10Seocalcitol 10mg
A11569-5Seocalcitol 5mg

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