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Chlorin e6

CAT: 0127-OR61545-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR61545-01Size:100 mg
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CAS Number
19660-77-6
MDL Number
MFCD08669566
Purity
90%
Smiles
CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)O)[C@@H]4C)c(CC(=O)O)c5[nH]c(cc1n2)c(C)c5C(=O)O)C(=C3C=C)C
Storage Conditions
Store at -20°C

Chemical Information

(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid

Chlorin E6 is a member of chlorins.

CAS Number19660-77-6
PubChem CID5479494
IUPAC Name(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
Molecular FormulaC34H36N4O6
Molecular Weight596.7
XLogP4.6
Topological Polar Surface Area169
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1090
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C
InChI
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1
InChIKey
OYINILBBZAQBEV-UWJYYQICSA-N
Chemical Structure
2D Structure
2D structure of (2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CAS: 19660-77-6
CID: 5479494
Formula: C34H36N4O6
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass596.26348488
Monoisotopic Mass596.26348488
Topological Polar Surface Area169 Ų
Heavy Atom Count44
Formal Charge0
Complexity1090
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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Alternative Products

CatalogName
TBZ2375CHLORIN E6
HY-W127809Chlorin e4

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