CB1151

CAT: 0013-GTR19206318-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19206318-02Size:50 mg

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Description

CB1151 is a 20-epi analog of 1,25-dihydroxyvitamin D3, demonstrating potent anti-tumor activity. It inhibits the proliferation of breast cancer MCF-7 cells with an IC50 of 0.82 nM and is a valuable tool for studying vitamin D receptor signaling in cancer research, both in vitro and in vivo.

CAS Number

182369-28-4

Field of Research

Metabolism Research

Smiles

[H][C@@]12CC[C@H] ([C@@H] (C) OCCC (O) (CC) CC) [C@@]1 (C) CCC\C2=C/C=C1/C[C@@H] (O) C[C@H] (O) C1=C

Molecular Formula

C28H46O4

Molecular Weight

446.66

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(1R,3S,5Z)-5-[(2E)-2-[(1S,3As,7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

CAS Number	182369-28-4
PubChem CID	78357862
IUPAC Name	trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular Formula	C28H46O4
Molecular Weight	446.7
XLogP	4.5
Topological Polar Surface Area	69.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	32
Formal Charge	0
Complexity	719

SMILES

CCC(CC)(CCO[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/C28H46O4/c1-6-28(31,7-2)15-16-32-20(4)24-12-13-25-21(9-8-14-27(24,25)5)10-11-22-17-23(29)18-26(30)19(22)3/h10-11,20,23-26,29-31H,3,6-9,12-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,27-/m1/s1

InChIKey

MJTTZPJXKAGWID-BSGGSXJLSA-N

Chemical Structure

2D Structure

CAS: 182369-28-4

CID: 78357862

Formula: C28H46O4

MW: 446.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	446.7
XLogP3	4.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	446.33960994
Monoisotopic Mass	446.33960994
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	719
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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BA9279-1	CB1151

CB1151

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