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Lithooxazoline

CAT: 0013-GTR19266006-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266006-02Size:50 mg
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Description
Lithooxazoline is an effective antibacterial agent.
CAS Number
80724-92-1
Field of Research
Infectious Disease & Virology
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (O) CC4) [H]) (CC1) [H]) [H]) (CC[C@@]2 ([C@@H] (CCC=5OCC (C) (C) N5) C) [H]) [H]
Molecular Formula
C28H47NO2
Molecular Weight
429.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lithooxazoline

structure given in first source

CAS Number80724-92-1
PubChem CID196176
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC28H47NO2
Molecular Weight429.7
XLogP6.9
Topological Polar Surface Area41.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity716
SMILES
C[C@H](CCC1=NC(CO1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI
InChI=1S/C28H47NO2/c1-18(6-11-25-29-26(2,3)17-31-25)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,4)24(21)13-15-28(22,23)5/h18-24,30H,6-17H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
InChIKey
IWBRPFCTPVMWIJ-CUYCEIPOSA-N
Chemical Structure
2D Structure
2D structure of Lithooxazoline
CAS: 80724-92-1
CID: 196176
Formula: C28H47NO2
MW: 429.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.7
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass429.360679742
Monoisotopic Mass429.360679742
Topological Polar Surface Area41.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity716
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-122030Lithooxazoline

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