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Parvodicin C2

CAT: 0013-GTR19233141-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233141-01Size:1 mg
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Description
Parvodicin C2 is a glycopeptide antibiotic component of the A40926 complex, serving as a biosynthetic precursor to dalbavancin. It demonstrates in vitro activity against various Staphylococci and Enterococci, including MRSA and MRSE strains, making it a compound of interest for antimicrobial research.
CAS Number
110882-85-4
Field of Research
Infectious Disease & Virology
Smiles
O (C1=C2C (C (C (O) =O) NC (=O) C3C (O) C=4C=C (Cl) C (=CC4) OC=5C=C6C (C (=O) NC (C=7C=C2C (O) =CC7) C (=O) N3) NC (=O) C8C=9C=C (OC=%10C=C (C (NC) C (=O) NC (C (=O) N8) CC=%11C=CC (OC (=C6) C5OC%12C (NC (CCCCCCCCCCC) =O) C (O) C (O) C (C (O) =O) O%12) =CC%11) C=CC%10O) C=C (O) C9Cl) =CC (O) =C1) C%13OC (CO) C (O) C (O) C%13O
Molecular Formula
C83H88Cl2N8O29
Molecular Weight
1732.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Antibiotic A-40926 B1
CAS Number110882-85-4
PubChem CID76965486
IUPAC Name(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-3-(dodecanoylamino)-4,5-dihydroxyoxan-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 FormulaC83H88Cl2N8O29
Molecular Weight1732.5
XLogP4
Topological Polar Surface Area577
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count19
Heavy Atom Count122
Formal Charge0
Complexity3580
SMILES
CCCCCCCCCCCC(=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/C83H88Cl2N8O29/c1-3-4-5-6-7-8-9-10-11-12-56(99)88-65-68(102)70(104)73(81(114)115)122-82(65)121-72-53-27-38-28-54(72)118-50-22-17-37(25-45(50)84)66(100)64-79(111)92-63(80(112)113)43-29-39(95)30-52(119-83-71(105)69(103)67(101)55(33-94)120-83)57(43)42-24-35(15-20-47(42)96)60(76(108)93-64)89-77(109)61(38)90-78(110)62-44-31-41(32-49(98)58(44)85)117-51-26-36(16-21-48(51)97)59(86-2)75(107)87-46(74(106)91-62)23-34-13-18-40(116-53)19-14-34/h13-22,24-32,46,55,59-71,73,82-83,86,94-98,100-105H,3-12,23,33H2,1-2H3,(H,87,107)(H,88,99)(H,89,109)(H,90,110)(H,91,106)(H,92,111)(H,93,108)(H,112,113)(H,114,115)/t46-,55-,59-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,73+,82-,83+/m1/s1
InChIKey
IMGYVEMZPBHISV-PSDJNXLUSA-N
Chemical Structure
2D Structure
2D structure of Antibiotic A-40926 B1
CAS: 110882-85-4
CID: 76965486
Formula: C83H88Cl2N8O29
MW: 1732.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1732.5
XLogP34
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count19
Exact Mass1730.5034242
Monoisotopic Mass1730.5034242
Topological Polar Surface Area577 Ų
Heavy Atom Count122
Formal Charge0
Complexity3580
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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