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Bodipy C12-Ceramide

CAT: 0572-TRC-B674600-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B674600-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246355-58-7
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13)C)C
Molecular Formula
C42 H70 B F2 N3 O3
Molecular Weight
713.83
InChI
InChI=1S/C42H70BF2N3O3/c1-6-7-8-9-10-11-12-13-14-15-19-22-25-28-39(50)38(32-49)46-40(51)29-26-23-20-17-16-18-21-24-27-37-41-33(2)30-35(4)47(41)43(44,45)48-36(5)31-34(3)42(37)48/h25,28,30-31,38-39,49-50H,6-24,26-27,29,32H2,1-5H3,(H,46,51)/b28-25+/t38-,39+/m0/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bodipy C12-Ceramide
CAS Number1246355-58-7
PubChem CID125305975
IUPAC Name11-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]undecanamide
Molecular FormulaC42H70BF2N3O3
Molecular Weight713.8
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count27
Heavy Atom Count51
Formal Charge0
Complexity1140
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)CCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)C)C)(F)F
InChI
InChI=1S/C42H70BF2N3O3/c1-6-7-8-9-10-11-12-13-14-15-19-22-25-28-39(50)38(32-49)46-40(51)29-26-23-20-17-16-18-21-24-27-37-41-33(2)30-35(4)47(41)43(44,45)48-36(5)31-34(3)42(37)48/h25,28,30-31,38-39,49-50H,6-24,26-27,29,32H2,1-5H3,(H,46,51)/b28-25+/t38-,39+/m0/s1
InChIKey
NGWZKZIJSBUOIZ-BOOOSZIVSA-N
Chemical Structure
2D Structure
2D structure of Bodipy C12-Ceramide
CAS: 1246355-58-7
CID: 125305975
Formula: C42H70BF2N3O3
MW: 713.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count27
Exact Mass713.5478296
Monoisotopic Mass713.5478296
Topological Polar Surface Area77.5 Ų
Heavy Atom Count51
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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