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Pacidamycin 7

CAT: 0013-GTR19255591-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255591-02Size:50 mg
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Description
Pacidamycin 7 exhibits inhibitory effects against Pseudomonas aeruginosa. It also acts on a limited number of bacterial strains such as Staphylococcus pyogenes and Escherichia coli. Its antimicrobial activity can be reduced by serum and is further influenced by pH levels.
CAS Number
121808-59-1
Field of Research
Infectious Disease & Virology
Smiles
O[C@H]1[C@@H] (O/C (=C\NC ([C@H] ([C@@H] (N (C (C (CC2=CC (O) =CC=C2) NC (CN) =O) =O) C) C) NC ([C@@H] (NC (N[C@@H] (CC3=CC=CC=C3) C (O) =O) =O) C) =O) =O) /C1) N4C (=O) NC (=O) C=C4
Molecular Formula
C38H47N9O12
Molecular Weight
821.83
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CAS Number121808-59-1
PubChem CID177822946
IUPAC Name(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Molecular FormulaC38H47N9O12
Molecular Weight821.8
XLogP-3.5
Topological Polar Surface Area311
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count59
Formal Charge0
Complexity1640
SMILES
C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)NC(=O)CN
InChI
InChI=1S/C38H47N9O12/c1-20(41-37(57)43-27(36(55)56)15-22-8-5-4-6-9-22)32(52)45-31(33(53)40-19-25-17-28(49)35(59-25)47-13-12-29(50)44-38(47)58)21(2)46(3)34(54)26(42-30(51)18-39)16-23-10-7-11-24(48)14-23/h4-14,19-21,26-28,31,35,48-49H,15-18,39H2,1-3H3,(H,40,53)(H,42,51)(H,45,52)(H,55,56)(H2,41,43,57)(H,44,50,58)/b25-19-/t20-,21-,26?,27-,28+,31-,35+/m0/s1
InChIKey
CGWBWZILRDSQJL-NGTJTCJWSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CAS: 121808-59-1
CID: 177822946
Formula: C38H47N9O12
MW: 821.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight821.8
XLogP3-3.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass821.33441797
Monoisotopic Mass821.33441797
Topological Polar Surface Area311 Ų
Heavy Atom Count59
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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