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BMS986187

CAT: 0127-BUP03887-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03887-01Size:2 mg
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CAS Number
684238-37-7
Purity
=98%
Smiles
Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2

Chemical Information

Bms-986187

a positive allosteric modulator of delta-opioid receptors; structure in first source

CAS Number684238-37-7
PubChem CID17379334
IUPAC Name3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
Molecular FormulaC31H34O4
Molecular Weight470.6
XLogP5.8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity876
SMILES
CC1=CC=CC=C1COC2=CC=C(C=C2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C
InChI
InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
InChIKey
UEKIYVKPQNKSDI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bms-986187
CAS: 684238-37-7
CID: 17379334
Formula: C31H34O4
MW: 470.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass470.24570956
Monoisotopic Mass470.24570956
Topological Polar Surface Area52.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity876
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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