Janthinocin A

CAT: 0013-GTR19225135-02Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19225135-02Size:500 mg

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Description

Janthinocin A is a macrocyclic peptide lactone with antibiotic properties. It is utilized in microbiological research to study its mechanism of action against bacterial targets, primarily in in vitro assays investigating novel antimicrobial agents.

CAS Number

131086-52-7

Field of Research

Infectious Disease & Virology

Smiles

CCC (C) C (N) C (=O) NC1C (OC (=O) C (Cc2ccccc2) NC (=O) C (CCCN) NC (=O) C (NC (=O) C (CO) NC (=O) C (NC (=O) C (NC (=O) C (CO) NC (=O) C (NC1=O) C (C) O) C (O) C (C) C) =CC) C (O) c1c[nH]c2ccccc12) C (C) C |w:69.71|

Molecular Formula

C57H84N12O16

Molecular Weight

1193.367

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Janthinocin A

Janthinocin A is a cyclodepsipeptide.

CAS Number	131086-52-7
PubChem CID	139588925
IUPAC Name	(2S,3R)-2-amino-N-[(3S,6S,9S,12S,15E,18R,21R,24S,27S,28S)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-[(1R)-1-hydroxyethyl]-9-[(S)-hydroxy(1H-indol-3-yl)methyl]-12,21-bis(hydroxymethyl)-18-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-methylpentanamide
Molecular Formula	C57H84N12O16
Molecular Weight	1193.3
XLogP	1.9
Topological Polar Surface Area	457
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	17
Heavy Atom Count	85
Formal Charge	0
Complexity	2320

SMILES

CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)CO)[C@H](C(C)C)O)CO)[C@H](C2=CNC3=CC=CC=C32)O)CCCN)CC4=CC=CC=C4)C(C)C)N

InChI

InChI=1S/C57H84N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10+/t29-,30-,36+,37+,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+/m1/s1

InChIKey

OLHPIHADOUWWTO-OPAQULKQSA-N

Chemical Structure

2D Structure

CAS: 131086-52-7

CID: 139588925

Formula: C57H84N12O16

MW: 1193.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1193.3
XLogP3	1.9
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	17
Exact Mass	1192.61282464
Monoisotopic Mass	1192.61282464
Topological Polar Surface Area	457 Å²
Heavy Atom Count	85
Formal Charge	0
Complexity	2320
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5773942	Janthinocin A
MBS5773944	Janthinocin C
T24192-01	Janthinocin B

Janthinocin A

Chemical Information

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