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Janthinocin C

CAT: 0013-GTR19225113-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225113-01Size:100 mg
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Description
Janthinocin C is a macrocyclic peptide lactone with antibiotic properties. It is utilized in research to investigate novel antimicrobial mechanisms, with studies demonstrating activity against Gram-positive bacteria in both in vitro assays and in vivo infection models.
CAS Number
131086-54-9
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) =Cc1c[nH]c2ccccc12) C (C) C |w:69.71,71.73|
Molecular Formula
C57H82N12O15
Molecular Weight
1175.352
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Janthinocin C

Janthinocin C is a cyclodepsipeptide.

CAS Number131086-54-9
PubChem CID139588923
IUPAC Name(2R,3S)-2-amino-N-[(3R,6S,9Z,12S,15E,18S,21R,24S,27S,28R)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-[(1R)-1-hydroxyethyl]-12,21-bis(hydroxymethyl)-18-[(1S)-1-hydroxy-2-methylpropyl]-9-(1H-indol-3-ylmethylidene)-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 FormulaC57H82N12O15
Molecular Weight1175.3
XLogP2.6
Topological Polar Surface Area437
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Heavy Atom Count84
Formal Charge0
Complexity2350
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(=C/C2=CNC3=CC=CC=C32)/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)CCCN)CC4=CC=CC=C4)C(C)C)N
InChI
InChI=1S/C57H82N12O15/c1-9-30(7)42(59)53(79)69-45-47(29(5)6)84-57(83)39(23-32-17-12-11-13-18-32)64-49(75)37(21-16-22-58)62-50(76)38(24-33-25-60-36-20-15-14-19-34(33)36)63-51(77)40(26-70)65-48(74)35(10-2)61-55(81)44(46(73)28(3)4)68-52(78)41(27-71)66-54(80)43(31(8)72)67-56(45)82/h10-15,17-20,24-25,28-31,37,39-47,60,70-73H,9,16,21-23,26-27,58-59H2,1-8H3,(H,61,81)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,66,80)(H,67,82)(H,68,78)(H,69,79)/b35-10+,38-24-/t30-,31+,37-,39+,40-,41+,42+,43-,44-,45-,46-,47+/m0/s1
InChIKey
BRHKGQIVZZCHPV-YUAYQWLVSA-N
Chemical Structure
2D Structure
2D structure of Janthinocin C
CAS: 131086-54-9
CID: 139588923
Formula: C57H82N12O15
MW: 1175.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1175.3
XLogP32.6
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count17
Rotatable Bond Count16
Exact Mass1174.60225996
Monoisotopic Mass1174.60225996
Topological Polar Surface Area437 Ų
Heavy Atom Count84
Formal Charge0
Complexity2350
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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