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Dalbavancin

CAT: 1568-C10489-01Size: 2 mgDry Ice: YesHazardous: No
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CAT#:1568-C10489-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171500-79-1
Synonyms
BI 397, MDL 63397
SKU
C10489-2mg
Target
Bacterial
Applications
Microbiology
Smiles
CNC1C (=O) NC2CC3=CC=C (OC4=C (OC5OC (C (O) C (O) C5NC (=O) CCCCCCCCC (C) C) C (O) =O) C6=CC (=C4) C (NC (=O) C (NC2=O) C7=CC (=CC (=C7Cl) O) OC8=CC=C1C=C8O) C (=O) NC9C (=O) NC (C (O) C%10=CC (=C (O6) C=C%10) Cl) C (=O) NC (C (=O) NCCCN (C) C) C%11
Molecular Formula
C88H100Cl2N10O28
Additionnal Information
Dalbavancin is a lipoglycopeptide antibiotic that has bactericidal activity against Gram-positive bacteria including various staphylococci.
Storage Conditions
2 years -80 in solvent

Chemical Information

Dalbavancin

Dalbavancin is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antimicrobial agent and an antibacterial drug. It is a glycopeptide, a monosaccharide derivative, a carbohydrate acid derivative and a semisynthetic derivative.

CAS Number171500-79-1
PubChem CID16134627
IUPAC Name(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-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-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
Molecular FormulaC88H100Cl2N10O28
Molecular Weight1816.7
XLogP3.8
Topological Polar Surface Area573
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Heavy Atom Count128
Formal Charge0
Complexity3740
SMILES
CC(C)CCCCCCCCC(=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)NCCCN(C)C)O)Cl)C(=O)O)O)O
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey
KGPGQDLTDHGEGT-SZUNQUCBSA-N
Chemical Structure
2D Structure
2D structure of Dalbavancin
CAS: 171500-79-1
CID: 16134627
Formula: C88H100Cl2N10O28
MW: 1816.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1816.7
XLogP33.8
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Exact Mass1814.6085580
Monoisotopic Mass1814.6085580
Topological Polar Surface Area573 Ų
Heavy Atom Count128
Formal Charge0
Complexity3740
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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