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CB 168

CAT: 0013-GTR19185282-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185282-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CB 168
CAS Number
1241942-59-5
Smiles
C (C[C@@H]1O[C@H] (COS (NC ([C@H] ([C@H] (CC) C) N) =O) (=O) =O) [C@@H] (O) [C@H]1O) N2N=C (N=N2) C3=CC=CC=C3
Molecular Formula
C20H30N6O7S
Molecular Weight
498.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 171360695
CAS Number1241942-59-5
PubChem CID171360695
IUPAC Name[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(5-phenyltetrazol-2-yl)ethyl]oxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate
Molecular FormulaC20H30N6O7S
Molecular Weight498.6
XLogP0.3
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity763
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=CC=C3)O)O)N
InChI
InChI=1S/C20H30N6O7S/c1-3-12(2)16(21)20(29)24-34(30,31)32-11-15-18(28)17(27)14(33-15)9-10-26-23-19(22-25-26)13-7-5-4-6-8-13/h4-8,12,14-18,27-28H,3,9-11,21H2,1-2H3,(H,24,29)/t12-,14-,15+,16-,17-,18+/m0/s1
InChIKey
RWVHZBGLSGPKLE-ZPUCZNJJSA-N
Chemical Structure
2D Structure
2D structure of CID 171360695
CAS: 1241942-59-5
CID: 171360695
Formula: C20H30N6O7S
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass498.18966849
Monoisotopic Mass498.18966849
Topological Polar Surface Area200 Ų
Heavy Atom Count34
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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