C88H100Cl2N10O28

HCID 175647768

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Basic information

CAS: 171500-79-1
Standard SMILES: CN[C@H]1C(O)=N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3N=C(O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@@H](N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(O)=NCCCN(C)C)N=C3O
InChIKey: KGPGQDLTDHGEGT-SZUNQUCBSA-N
Molecular formula: C88H100Cl2N10O28
Average molar mass: 1,816.7 g/mol
Monoisotopic mass: 1,814.608558

Overview

See also: Dalbavancin (preferred); Dalbavancin hydrochloride (active moiety of).

Names & identifiers

Preferred name: C88H100Cl2N10O28
IUPAC: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[N-[3-(dimethylamino)propyl]-C-hydroxycarbonimidoyl]-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaen-64-yl]oxy]-3,4-dihydroxy-5-[(1-hydroxy-10-methylundecylidene)amino]oxane-2-carboxylic acid
English name: Dalbavancin
Molecular formula: C88H100Cl2N10O28
Molecular weight: 1816.71

Names & synonyms

C88H100Cl2N10O28MFCD098377705,31-Dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-(10-methylundecanamido)-beta-D-glucopyranuronosyl]-38-[N-[3-(dimethylamino)propyl]carbamoyl]-42-O-alpha-D-mannopyranosyl-N15-methylristomycin A aglyconeDalvancealbavancin5,31-Dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(10-methyl-1-oxoundecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl-RistomyRistomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(10-methyl-1-oxoundecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl-zevenVER001CS-2250DB/ QTH04MDL 63397

Database identifiers

CAS: 171500-79-1
PubChem CID: 175647768

Properties

Computed structural properties

XLogP: 6.5
Topological polar surface area: 600 Å²
Hydrogen bond donors: 21
Hydrogen bond acceptors: 38
Rotatable bonds: 22
Heavy atoms: 128
Formal charge: 0
Complexity: 3,870

Physicochemical properties

Melting point: 160 °C · >160°C (dec.)
Density: 1.59 · 1.59
storage temp.: -20 °C · -20°C
solubility: Aqueous Base (Slightly), DMSO (Slightly, Heated), Water (Slightly)
form: powder
pka: 2.73 · 2.73±0.70(Predicted)
color: white to beige
Water Solubility: 2 O: · H2O: 2mg/mL, clear
InChIKey: KGPGQDLTDHGEGT-GPXMFSMINA-N
FDA UNII: DALBAVANCIN (808UI9MS5K)DALBAVANCIN B0 (B0U42518WL)
NCI Drug Dictionary: dalbavancin
ATC code: 1 XA04 · J01XA04
UNSPSC Code: 12352200 · 12352200
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesDalbavancin is a semi-synthetic glycopeptide prepared from A40926 by introducing a positively charged lipophilic moiety in a previously unexplored region of the natural glycopeptide. This modification provides a longer in vivo half life, and improved in vitro activity against a variety of Gram positive and multi-drug resistant isolates such as MRSA and MRSE.

UsesDalbavancin is a second-generation lipoglycopeptide antibiotic. It is a semisynthetic lipoglycopeptide that was designed to improve upon the natural glycopeptides currently available, vancomycin and teicoplanin.

Suppliers100 total

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

Additional notes

DefinitionChEBI: 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.

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