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O-1057 free base

CAT: 0931-T69847-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69847-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
216988-52-2
Target
Others
Related Pathways
Others
Bioactivity
O-1057 free base is a water-soluble cannabinoid receptor agonist with antinociceptive properties. RESEARCH USE ONLY.
Smiles
O(C(CCCN1CCOCC1)=O)C2=C3[C@]4([C@](C(C)(C)OC3=CC(C(CCCCC#N)(C)C)=C2)(CC=C(C)C4)[H])[H]
Molecular Formula
C32H46N2O4
Molecular Weight
522.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

O-1057 free base
CAS Number216988-52-2
PubChem CID9829239
IUPAC Name[(6aR,10aR)-3-(6-cyano-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-morpholin-4-ylbutanoate
Molecular FormulaC32H46N2O4
Molecular Weight522.7
XLogP5.6
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity881
SMILES
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC(=O)CCCN4CCOCC4)C(C)(C)CCCCC#N)OC2(C)C
InChI
InChI=1S/C32H46N2O4/c1-23-11-12-26-25(20-23)30-27(37-29(35)10-9-15-34-16-18-36-19-17-34)21-24(22-28(30)38-32(26,4)5)31(2,3)13-7-6-8-14-33/h11,21-22,25-26H,6-10,12-13,15-20H2,1-5H3/t25-,26-/m1/s1
InChIKey
YRDNBEPFVBMTNP-CLJLJLNGSA-N
Chemical Structure
2D Structure
2D structure of O-1057 free base
CAS: 216988-52-2
CID: 9829239
Formula: C32H46N2O4
MW: 522.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.7
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass522.34575795
Monoisotopic Mass522.34575795
Topological Polar Surface Area71.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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