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LW6

CAT: 0127-BUP10101-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10101-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
934593-90-5
Synonyms
HIF-1a inhibitor, CAY10585, LW8
Purity
=98%
Smiles
COC(=O)c1ccc(O)c(NC(=O)COc2ccc(cc2)C2C3CC4CC(C3)CC2C4)c1

Chemical Information

PMID26882240-Compound-6
CAS Number934593-90-5
PubChem CID16124726
IUPAC Namemethyl 3-[[2-[4-(1-adamantyl)phenoxy]acetyl]amino]-4-hydroxybenzoate
Molecular FormulaC26H29NO5
Molecular Weight435.5
XLogP5.7
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity659
SMILES
COC(=O)C1=CC(=C(C=C1)O)NC(=O)COC2=CC=C(C=C2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C26H29NO5/c1-31-25(30)19-2-7-23(28)22(11-19)27-24(29)15-32-21-5-3-20(4-6-21)26-12-16-8-17(13-26)10-18(9-16)14-26/h2-7,11,16-18,28H,8-10,12-15H2,1H3,(H,27,29)
InChIKey
BJRPPNOJYFZSLY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PMID26882240-Compound-6
CAS: 934593-90-5
CID: 16124726
Formula: C26H29NO5
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass435.20457303
Monoisotopic Mass435.20457303
Topological Polar Surface Area84.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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