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MC 976

CAT: 0013-GTR19203577-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203577-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MC 976 is a synthetic analog of Vitamin D3 (cholecalciferol) designed for research use. This small molecule is utilized in biochemical and pharmacological studies to investigate vitamin D receptor signaling pathways in both cellular (in vitro) and animal (in vivo) experimental models.
CAS Number
129831-99-8
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
[H][C@@]1 (CC[C@@]2 ([H]) \C (CCC[C@]12C) =C\C=C1\C[C@@H] (O) C[C@H] (O) C1=C) [C@H] (C) CCC (O) C1CC1
Molecular Formula
C27H42O3
Molecular Weight
414.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1R,3S,5Z)-5-[(2E)-2-[(1R,7Ar)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CAS Number129831-99-8
PubChem CID71576663
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H42O3
Molecular Weight414.6
XLogP4.7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity703
SMILES
C[C@H](CCC(C1CC1)O)[C@H]2CCC\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24?,25?,26+,27-/m1/s1
InChIKey
NQHWMFGCRBTMOO-KJLYFKKZSA-N
Chemical Structure
2D Structure
2D structure of (1R,3S,5Z)-5-[(2E)-2-[(1R,7Ar)-1-[(2R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CAS: 129831-99-8
CID: 71576663
Formula: C27H42O3
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass414.31339520
Monoisotopic Mass414.31339520
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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