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Parvodicin B2

CAT: 0013-GTR19255915-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255915-01Size:50 mg
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Description
Parvodicin B2 is a glycopeptide antibiotic that inhibits Staphylococcus aureus, Staphylococcus epidermidis, Staphylococcus haemolyticus, and Enterococcus faecium. It functions by preventing the synthesis of bacterial cell walls.
CAS Number
110882-83-2
Field of Research
Infectious Disease & Virology
Smiles
O=C (O) C1OC (OC2=C3OC4=CC=C (C=C4) CC5NC (=O) C (NC) C6=CC=C (O) C (OC7=CC (O) =C (Cl) C (=C7) C (NC5=O) C (=O) NC8C (=O) NC9C (=O) NC (C (=O) NC (C (=O) O) C%10=CC (O) =CC (OC%11OC (CO) C (O) C (O) C%11O) =C%10C=%12C=C9C=CC%12O) C (O) C%13=CC=C (OC2=CC8=C3) C (Cl) =C%13) =C6) C (NC (=O) CCCCCCCCCC) C (O) C1O
Molecular Formula
C82H86Cl2N8O29
Molecular Weight
1718.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antibiotic A-40926 A1

A-40926 A is an oligopeptide.

CAS Number110882-83-2
PubChem CID17748712
IUPAC Name(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid
Molecular FormulaC82H86Cl2N8O29
Molecular Weight1718.5
XLogP3.4
Topological Polar Surface Area577
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count18
Heavy Atom Count121
Formal Charge0
Complexity3570
SMILES
CCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)O)O)Cl)C(=O)O)O)O
InChI
InChI=1S/C82H86Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-55(98)87-64-67(101)69(103)72(80(113)114)121-81(64)120-71-52-26-37-27-53(71)117-49-21-16-36(24-44(49)83)65(99)63-78(110)91-62(79(111)112)42-28-38(94)29-51(118-82-70(104)68(102)66(100)54(32-93)119-82)56(42)41-23-34(14-19-46(41)95)59(75(107)92-63)88-76(108)60(37)89-77(109)61-43-30-40(31-48(97)57(43)84)116-50-25-35(15-20-47(50)96)58(85-2)74(106)86-45(73(105)90-61)22-33-12-17-39(115-52)18-13-33/h12-21,23-31,45,54,58-70,72,81-82,85,93-97,99-104H,3-11,22,32H2,1-2H3,(H,86,106)(H,87,98)(H,88,108)(H,89,109)(H,90,105)(H,91,110)(H,92,107)(H,111,112)(H,113,114)/t45-,54-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68+,69+,70+,72+,81-,82+/m1/s1
InChIKey
KFFFTRROFFANLL-PKPPEPSOSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic A-40926 A1
CAS: 110882-83-2
CID: 17748712
Formula: C82H86Cl2N8O29
MW: 1718.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1718.5
XLogP33.4
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count18
Exact Mass1716.4877741
Monoisotopic Mass1716.4877741
Topological Polar Surface Area577 Ų
Heavy Atom Count121
Formal Charge0
Complexity3570
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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