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HKPerox-1

CAT: 0607-C8265-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-C8265-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2240163-05-5
Form
A solid
Molecular Formula
C40H30N2O11
Molecular Weight
714.67
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

HKPerox-1
CAS Number2240163-05-5
PubChem CID162640794
IUPAC Name(4-formyl-3-hydroxyphenyl)methyl N-[6'-[(4-formyl-3-hydroxyphenyl)methoxycarbonyl-methylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]-N-methylcarbamate
Molecular FormulaC40H30N2O11
Molecular Weight714.7
XLogP6
Topological Polar Surface Area169
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count53
Formal Charge0
Complexity1280
SMILES
CN(C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C(=O)OCC5=CC(=C(C=C5)C=O)O)C6=CC=CC=C6C(=O)O3)C(=O)OCC7=CC(=C(C=C7)C=O)O
InChI
InChI=1S/C40H30N2O11/c1-41(38(48)50-21-23-7-9-25(19-43)33(45)15-23)27-11-13-31-35(17-27)52-36-18-28(42(2)39(49)51-22-24-8-10-26(20-44)34(46)16-24)12-14-32(36)40(31)30-6-4-3-5-29(30)37(47)53-40/h3-20,45-46H,21-22H2,1-2H3
InChIKey
WOSPPMBMPHNEFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of HKPerox-1
CAS: 2240163-05-5
CID: 162640794
Formula: C40H30N2O11
MW: 714.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight714.7
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass714.18495978
Monoisotopic Mass714.18495978
Topological Polar Surface Area169 Ų
Heavy Atom Count53
Formal Charge0
Complexity1280
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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