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CD 1530

CAT: 0926-HEA43066-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-HEA43066-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
107430-66-0
MDL Number
MFCD09263615
Smiles
C1C2CC3CC1CC (C2) (C3) C4=C (C=C5C=CC (=CC5=C4) C6=CC=C (C=C6) C (=O) O) O
Molecular Formula
C27H26O3
Molecular Weight
398.49 g/mol
Controlled
No

Chemical Information

CD1530
CAS Number107430-66-0
PubChem CID9952709
IUPAC Name4-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]benzoic acid
Molecular FormulaC27H26O3
Molecular Weight398.5
XLogP7.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity622
SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=CC(=CC5=C4)C6=CC=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-12-22-6-5-21(19-1-3-20(4-2-19)26(29)30)10-23(22)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKey
VCQGNUWOMLYNNG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CD1530
CAS: 107430-66-0
CID: 9952709
Formula: C27H26O3
MW: 398.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.5
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass398.18819469
Monoisotopic Mass398.18819469
Topological Polar Surface Area57.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity622
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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