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
2D structure: Polymyxin B3, CAS 71140-58-4
Structure of Polymyxin B3 (CAS 71140-58-4). LazyChem record. Source identity: PubChem CID 25232480. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC55H96N16O13
InChIKeyMUZYEKLWXWDOOD-QACSOYJFSA-N
Ring count2
Defined stereocentres12
Unassigned stereocentres0
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
InChIInChI=1S/C55H96N16O13/c1-6-7-8-9-13-16-43(74)62-35(17-23-56)50(79)71-45(33(5)73)55(84)67-38(20-26-59)47(76)66-40-22-28-61-54(83)44(32(4)72)70-51(80)39(21-27-60)64-46(75)36(18-24-57)65-52(81)41(29-31(2)3)68-53(82)42(30-34-14-11-10-12-15-34)69-48(77)37(19-25-58)63-49(40)78/h10-12,14-15,31-33,35-42,44-45,72-73H,6-9,13,16-30,56-60H2,1-5H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42+,44+,45+/m1/s1

03Stereochemistry

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

Defined stereocentres122D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 71140-58-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 71140-58-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

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