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MDL-28753

CAT: 0013-GTR19208348-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208348-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MDL-28753
CAS Number
129509-46-2
Smiles
[C@@H] (/C=C\CCCCCCCCC1=CC=CC=C1) (SCCC (O) =O) [C@]2 (O) CC[C@H] (C (O) =O) CC2
Molecular Formula
C27H40O5S
Molecular Weight
476.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[(Z,1S)-1-(2-carboxyethylsulfanyl)-11-phenylundec-2-enyl]-4-hydroxycyclohexane-1-carboxylic acid
CAS Number129509-46-2
PubChem CID6450099
IUPAC Name4-[(Z,1S)-1-(2-carboxyethylsulfanyl)-11-phenylundec-2-enyl]-4-hydroxycyclohexane-1-carboxylic acid
Molecular FormulaC27H40O5S
Molecular Weight476.7
XLogP6.3
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count33
Formal Charge0
Complexity591
SMILES
C1CC(CCC1C(=O)O)([C@H](/C=C\CCCCCCCCC2=CC=CC=C2)SCCC(=O)O)O
InChI
InChI=1S/C27H40O5S/c28-25(29)18-21-33-24(27(32)19-16-23(17-20-27)26(30)31)15-11-6-4-2-1-3-5-8-12-22-13-9-7-10-14-22/h7,9-11,13-15,23-24,32H,1-6,8,12,16-21H2,(H,28,29)(H,30,31)/b15-11-/t23?,24-,27?/m0/s1
InChIKey
NHVMAVIXHNUKST-HBNFAZCVSA-N
Chemical Structure
2D Structure
2D structure of 4-[(Z,1S)-1-(2-carboxyethylsulfanyl)-11-phenylundec-2-enyl]-4-hydroxycyclohexane-1-carboxylic acid
CAS: 129509-46-2
CID: 6450099
Formula: C27H40O5S
MW: 476.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.7
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass476.25964555
Monoisotopic Mass476.25964555
Topological Polar Surface Area120 Ų
Heavy Atom Count33
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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