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Parvodicin C4

CAT: 0013-GTR19255477-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255477-02Size:50 mg
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Description
Parvodicin C4 is a glycopeptide antibiotic that exhibits inhibitory effects against Staphylococcus aureus, Staphylococcus epidermidis, hemolytic Staphylococcus, and Enterococcus faecalis.
CAS Number
110882-87-6
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 (COC (=O) C) C (O) C (O) C%11O) =C%10C%12=CC9=CC=C%12O) C (O) C%13=CC=C (OC2=CC8=C3) C (Cl) =C%13) =C6) C (NC (=O) CCCCCCCCCCC) C (O) C1O
Molecular Formula
C85H90Cl2N8O30
Molecular Weight
1774.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

47-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[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-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
CAS Number110882-87-6
PubChem CID177822939
IUPAC Name47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[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-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 FormulaC85H90Cl2N8O30
Molecular Weight1774.6
XLogP4
Topological Polar Surface Area584
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count21
Heavy Atom Count125
Formal Charge0
Complexity3710
SMILES
CCCCCCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)COC(=O)C)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(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/C85H90Cl2N8O30/c1-4-5-6-7-8-9-10-11-12-13-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-28-40-29-56(74)121-52-23-18-39(26-47(52)86)68(102)66-81(113)94-65(82(114)115)45-30-41(97)31-54(122-85-73(107)71(105)69(103)57(123-85)34-118-35(2)96)59(45)44-25-37(16-21-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-32-43(33-51(100)60(46)87)120-53-27-38(17-22-50(53)99)61(88-3)77(109)89-48(76(108)93-64)24-36-14-19-42(119-55)20-15-36/h14-23,25-33,48,57,61-73,75,84-85,88,97-100,102-107H,4-13,24,34H2,1-3H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)
InChIKey
ALBLRNZHVWNIHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 47-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[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-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
CAS: 110882-87-6
CID: 177822939
Formula: C85H90Cl2N8O30
MW: 1774.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1774.6
XLogP34
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count21
Exact Mass1772.5139889
Monoisotopic Mass1772.5139889
Topological Polar Surface Area584 Ų
Heavy Atom Count125
Formal Charge0
Complexity3710
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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