Chemical identity

Polymyxin B3

CAS 71140-58-4 · C55H96N16O13

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-25635
PubChem CID25232480
NamePolymyxin B3
CAS RN71140-58-4
Molecular formulaC55H96N16O13
Molecular weight1189.45 g/mol
IUPAC nameN-[(S)-4-Amino-1-{[(2S,3R)-1-{[(S)-4-amino-1-oxo-1-({(3S, 6S,9S,12S,15S,18S,21S)-6,9,18-tris(2-aminoethyl)-15- benzyl-3-[(R)-1-hydroxyethyl]-12-isobutyl- 2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19- heptaazacyclotricosan-21-yl}amino)butan-2-yl]amino}-3- hydroxy-1-oxobutan-2-yl]amino}-1-oxobutan-2-yl] octanamide
InChIKeyMUZYEKLWXWDOOD-QACSOYJFSA-N

02Structure identifiers

2D structurePubChem CID 25232480
Two-dimensional chemical structure of Polymyxin B3, CAS 71140-58-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 12 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres12
Unassigned stereocentres0
Ring count2
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
InChINot listed
Formula from structureC55H96N16O13
Molecular weight from structure1189.45 g/mol

03Stereochemistry

The published structure contains 12 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres12Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4,096Before 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.

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.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 71140-58-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 71140-58-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Polymyxin B

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources