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Parvodicin A

CAT: 0013-GTR19255620-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255620-01Size:50 mg
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Description
Parvodicin A is a glycopeptide antibiotic that exhibits inhibitory effects against Staphylococcus aureus, Staphylococcus epidermidis, Staphylococcus haemolyticus, and Enterococcus faecalis.
CAS Number
110882-81-0
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) CCCCCCCCC) C (O) C1O
Molecular Formula
C81H84Cl2N8O29
Molecular Weight
1704.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Parvodicin A

isolated from Actinomadura parvosata; structure given in first source; MF: C81-H84-Cl2-N8-O29

CAS Number110882-81-0
PubChem CID76972430
IUPAC Name(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-3-(decanoylamino)-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 FormulaC81H84Cl2N8O29
Molecular Weight1704.5
XLogP2.9
Topological Polar Surface Area577
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count17
Heavy Atom Count120
Formal Charge0
Complexity3550
SMILES
CCCCCCCCCC(=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/C81H84Cl2N8O29/c1-3-4-5-6-7-8-9-10-54(97)86-63-66(100)68(102)71(79(112)113)120-80(63)119-70-51-25-36-26-52(70)116-48-20-15-35(23-43(48)82)64(98)62-77(109)90-61(78(110)111)41-27-37(93)28-50(117-81-69(103)67(101)65(99)53(31-92)118-81)55(41)40-22-33(13-18-45(40)94)58(74(106)91-62)87-75(107)59(36)88-76(108)60-42-29-39(30-47(96)56(42)83)115-49-24-34(14-19-46(49)95)57(84-2)73(105)85-44(72(104)89-60)21-32-11-16-38(114-51)17-12-32/h11-20,22-30,44,53,57-69,71,80-81,84,92-96,98-103H,3-10,21,31H2,1-2H3,(H,85,105)(H,86,97)(H,87,107)(H,88,108)(H,89,104)(H,90,109)(H,91,106)(H,110,111)(H,112,113)/t44-,53-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,71+,80-,81+/m1/s1
InChIKey
OIACJRYTKMQCBK-UAEQOLOQSA-N
Chemical Structure
2D Structure
2D structure of Parvodicin A
CAS: 110882-81-0
CID: 76972430
Formula: C81H84Cl2N8O29
MW: 1704.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1704.5
XLogP32.9
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count17
Exact Mass1702.4721241
Monoisotopic Mass1702.4721241
Topological Polar Surface Area577 Ų
Heavy Atom Count120
Formal Charge0
Complexity3550
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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TN10248-01Parvodicin B1
462062-01Parvodicin complex
TN10964-01Parvodicin C1
TN10885-01Parvodicin C4
HY-N14420Parvodicin B2
HY-N5181Parvodicin C3

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