Dalbavancin API | 171500-79-1

01API identity and structure

Two-dimensional chemical structure of Dalbavancin, CAS 171500-79-1 — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 15 rings, includes aromatic atoms, includes aliphatic carbon, has 18 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

API / medicine name	Dalbavancin
CAS RN	171500-79-1
PubChem CID	16134627
Molecular formula	C88H100Cl2N10O28
Molecular weight	1816.7 g/mol
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
Defined stereocentres	18
Unassigned stereocentres	0

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	Not listed
InChIKey	KGPGQDLTDHGEGT-SZUNQUCBSA-N

02Stereochemistry

The published structure contains 18 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres18Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 262,144Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Dalbavancin

CAS 171500-79-1

KGPGQDLTDHGEGT-SZUNQUCBSA-N

Current configuration

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

This is a structure-only screen for the API. It does not predict manufacturing conditions, nitrite exposure, reaction kinetics or analytical results.

N-nitroso groupNot detected

Direct N-nitroso substructure search.

Secondary amine1 site

A detected secondary amine is a structural alert that requires process-specific assessment.

Tertiary N-methyl amine2 N-methyl sites

N-dealkylation can be relevant to impurity pathway assessment. A methyl group elsewhere in the molecule is not treated as a nitrosamine alert.

Interpretation: Formation potential cannot be concluded from structure alone. Review the synthesis, recovered solvents, amine reagents, nitrite sources, pH, temperature and purge controls.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCS	NO EXACT MATCH FOUND	No exact match for this compound is present in the reviewed record. Confirm against the current official schedule before making a regulatory decision.
SCOMET	NO EXACT CAS MATCH FOUND	CAS 171500-79-1 does not have an exact match in the reviewed SCOMET entries.
Review date	2026-08-01	Check the current official instruments for the material, activity and date in question.

Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India
Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India
Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India

Records whose supplied parent field identifies Dalbavancin. Each link opens the exact chemical identity page.

Two-dimensional chemical structure of Dalbavancin A0/ DB-A0, CAS 171500-81-5

06Sources

S01
PubChem compound record, CID 16134627
Structure, identifiers and machine-readable properties for the API identity.
S02
NCBI website and molecular data policies
Reuse policy for NCBI molecular data. Vendor descriptions and contributed narrative text are not reproduced.
S03
Lazychem chemical records
Parent-family links are exact normalized matches to the supplied parent field. Structural alerts are calculated from the published API structure.