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Parvodicin C4

CAT: 0804-HY-N15040Size: 1 EachDry Ice: NoHazardous: No
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Description
Parvodicin C4 is a glycopeptide antibiotic. Parvodicin C4 has inhibitory effect on Staphylococcus aureus, Staphylococcus furfur, Staphylococcus hemolyticus and Enterococcus faecalis[1].
CAS Number
110882-87-6
UNSPSC
12352005
Target
Antibiotic; Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC(O)=CC(C(C(O)=O)NC(C3C(C4=CC=C(C(Cl)=C4)OC5=CC6=CC(O7)=C5O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(O)=O)O)O)NC(CCCCCCCCCCC)=O)O)=O)=C2C9=CC(C(C(N3)=O)NC(C6NC(C%10C%11=CC(OC%12=CC(C(C(NC(C(N%10)=O)CC%13=CC=C7C=C%13)=O)NC)=CC=C%12O)=CC(O)=C%11Cl)=O)=O)=CC=C9O)COC(C)=O)O)O
Molecular Formula
C85H90Cl2N8O30
Molecular Weight
1774.57
References & Citations
[1]S B Christensen, et al. Parvodicin, a novel glycopeptide from a new species, Actinomadura parvosata: discovery, taxonomy, activity and structure elucidation. J Antibiot (Tokyo) . 1987 Jul;40 (7) :970-90.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

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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