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Doripenem monohydrate

CAT: 0024-sc-396071Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-396071Size:25 mg
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CAS Number
364622-82-2

Chemical Information

Doripenem Hydrate

Doripenem hydrate is a member of carbapenems.

CAS Number364622-82-2
PubChem CID636377
IUPAC Name(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrate
Molecular FormulaC15H26N4O7S2
Molecular Weight438.5
Topological Polar Surface Area197
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity780
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O.O
InChI
InChI=1S/C15H24N4O6S2.H2O/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25;/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25);1H2/t6-,7-,8+,9+,10-,11-;/m1./s1
InChIKey
NTUBEBXBDGKBTJ-WGLOMNHJSA-N
Chemical Structure
2D Structure
2D structure of Doripenem Hydrate
CAS: 364622-82-2
CID: 636377
Formula: C15H26N4O7S2
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight438.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass438.12429153
Monoisotopic Mass438.12429153
Topological Polar Surface Area197 Ų
Heavy Atom Count28
Formal Charge0
Complexity780
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes