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Morellic acid

CAT: 0127-BUP00619-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00619-03Size:10 mg
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CAS Number
5304-71-2
Purity
=98%
Smiles
[H][C@@]12C[C@@]3([H])C=C4C(=O)c5c(O)c6C=CC(C)(C)Oc6c(CC=C(C)C)c5O[C@@]14[C@@](C\C=C(\C)C(O)=O)(OC2(C)C)C3=O

Chemical Information

AC1Npl22
CAS Number5304-71-2
PubChem CID5205858
IUPAC Name1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
Molecular FormulaC29H31N3O2
Molecular Weight453.6
XLogP5.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
CC1=CC2=C(C=C1)OC3(CCN(CC3)CC4=CC=CC=C4)N5C2CC(=N5)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H31N3O2/c1-21-8-13-28-25(18-21)27-19-26(23-9-11-24(33-2)12-10-23)30-32(27)29(34-28)14-16-31(17-15-29)20-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19-20H2,1-2H3
InChIKey
XYTOZJVLVMHAAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AC1Npl22
CAS: 5304-71-2
CID: 5205858
Formula: C29H31N3O2
MW: 453.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.6
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass453.24162724
Monoisotopic Mass453.24162724
Topological Polar Surface Area37.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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