Chlorin e6

CAT: 0607-B8314-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-B8314-50Size:50 mg

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CAS Number

19660-77-6

Product Name Alternative

(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoic acid

Sequence

Ce6

Purity

0.98

Solubility

≤30 mg/mL in DMSO

Smiles

CC1=C2NC(/C(CC(O)=O)=C(N=C3/C=C4N/C(C(C=C)=C\4C)=C\C5=N/C(C(CC)=C5C)=C\2)/[C@@H](CCC(O)=O)[C@@H]3C)=C1C(O)=O

Molecular Formula

C34H36N4O6

Molecular Weight

596.67

Shipping Conditions

Blue ice

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 Number	19660-77-6
PubChem CID	5479494
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 Formula	C34H36N4O6
Molecular Weight	596.7
XLogP	4.6
Topological Polar Surface Area	169
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	44
Formal Charge	0
Complexity	1090

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

CAS: 19660-77-6

CID: 5479494

Formula: C34H36N4O6

MW: 596.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	596.7
XLogP3	4.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	596.26348488
Monoisotopic Mass	596.26348488
Topological Polar Surface Area	169 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
MBS384503-01	Chlorin E6
HY-W127809	Chlorin e4

Chlorin e6

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