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KW 4099

CAT: 0013-GTR19209115-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209115-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KW 4099
CAS Number
141364-05-8
Smiles
[Na+].[O-]C (=O) c1ccc2OCc3ccccc3C (SCCN3CCC (Cc4ccccc4) CC3) c2c1
Molecular Formula
C29H30NNaO3S
Molecular Weight
495.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

KW 4099

structure given in first source; thromboxane A2 antagonist

CAS Number141364-05-8
PubChem CID23666701
IUPAC Namesodium 11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
Molecular FormulaC29H30NNaO3S
Molecular Weight495.6
Topological Polar Surface Area77.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity652
SMILES
C1CN(CCC1CC2=CC=CC=C2)CCSC3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)[O-].[Na+]
InChI
InChI=1S/C29H31NO3S.Na/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21;/h1-11,19,22,28H,12-18,20H2,(H,31,32);/q;+1/p-1
InChIKey
FOJFFNXERATJEW-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of KW 4099
CAS: 141364-05-8
CID: 23666701
Formula: C29H30NNaO3S
MW: 495.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass495.18440927
Monoisotopic Mass495.18440927
Topological Polar Surface Area77.9 Ų
Heavy Atom Count35
Formal Charge0
Complexity652
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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