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OP-1074

CAT: 0013-GTR19205249-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205249-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
OP-1074
CAS Number
1443752-76-8
Field of Research
Metabolism Research
Smiles
C[C@@H]1CCN (CCOc2ccc (cc2) [C@@H]2Oc3cc (O) ccc3C (C) =C2c2ccc (O) cc2) C1
Molecular Formula
C29H31NO4
Molecular Weight
457.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
CAS Number1443752-76-8
PubChem CID71580998
IUPAC Name(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol
Molecular FormulaC29H31NO4
Molecular Weight457.6
XLogP5.3
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity694
SMILES
C[C@@H]1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3C(=C(C4=C(O3)C=C(C=C4)O)C)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
InChIKey
KDVXAPCZVZMPMU-XBBWARJSSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
CAS: 1443752-76-8
CID: 71580998
Formula: C29H31NO4
MW: 457.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.6
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass457.22530847
Monoisotopic Mass457.22530847
Topological Polar Surface Area62.2 Ų
Heavy Atom Count34
Formal Charge0
Complexity694
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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