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SPL-B 5mg

CAT: 0628-A16085-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A16085-5Size:5 mg
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CAS Number
1465248-60-5

Chemical Information

Spindlactone B
CAS Number1465248-60-5
PubChem CID72192437
IUPAC Name8-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one
Molecular FormulaC27H22N2O5
Molecular Weight454.5
XLogP3.4
Topological Polar Surface Area89
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity833
SMILES
CCN(CC1=CC=NC=C1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C27H22N2O5/c1-2-29(15-17-9-11-28-12-10-17)16-22-23(30)8-7-19-20(14-25(31)34-26(19)22)21-13-18-5-3-4-6-24(18)33-27(21)32/h3-14,30H,2,15-16H2,1H3
InChIKey
IGRGLGHQFJOWOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spindlactone B
CAS: 1465248-60-5
CID: 72192437
Formula: C27H22N2O5
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass454.15287181
Monoisotopic Mass454.15287181
Topological Polar Surface Area89 Ų
Heavy Atom Count34
Formal Charge0
Complexity833
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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