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Berninamycin C

CAT: 0013-GTR19228242-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228242-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Berninamycin C (CAS 161263-49-6) is a thiopeptide antibiotic used in life science research. It serves as a valuable tool compound for studying bacterial protein synthesis and has demonstrated activity in both in vitro antimicrobial assays and in vivo infection models.
CAS Number
161263-49-6
Smiles
C\C=C1/NC (=O) C (NC (=O) c2csc (n2) -c2ccc (nc2-c2coc (n2) C (=C) NC (=O) C (=C) NC (=O) c2nc (oc2C) C (=C) NC (=O) C (NC (=O) C (=C) NC (=O) c2nc1oc2C) C (C) (C) O) C (=O) NC (=C) C (N) =O) C (C) O
Molecular Formula
C48H48N14O14S
Molecular Weight
1077.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Berninamycin C

Berninamycin C is a cyclic peptide.

CAS Number161263-49-6
PubChem CID16143097
IUPAC Name(14S,17Z,27S)-N-(3-amino-3-oxoprop-1-en-2-yl)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide
Molecular FormulaC48H48N14O14S
Molecular Weight1077.0
XLogP1.6
Topological Polar Surface Area448
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count5
Heavy Atom Count77
Formal Charge0
Complexity2510
SMILES
C/C=C\1/C2=NC(=C(O2)C)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)(C)O
InChI
InChI=1S/C48H48N14O14S/c1-12-26-46-61-32(24(9)76-46)42(71)52-19(4)37(66)62-34(48(10,11)73)43(72)54-21(6)45-60-31(23(8)75-45)41(70)51-18(3)36(65)53-20(5)44-57-28(15-74-44)33-25(13-14-27(55-33)38(67)50-17(2)35(49)64)47-58-29(16-77-47)39(68)59-30(22(7)63)40(69)56-26/h12-16,22,30,34,63,73H,2-6H2,1,7-11H3,(H2,49,64)(H,50,67)(H,51,70)(H,52,71)(H,53,65)(H,54,72)(H,56,69)(H,59,68)(H,62,66)/b26-12-/t22-,30+,34-/m1/s1
InChIKey
OCCSIEQRVFOZHA-CBNFOARRSA-N
Chemical Structure
2D Structure
2D structure of Berninamycin C
CAS: 161263-49-6
CID: 16143097
Formula: C48H48N14O14S
MW: 1077.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1077.0
XLogP31.6
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count20
Rotatable Bond Count5
Exact Mass1076.31951343
Monoisotopic Mass1076.31951343
Topological Polar Surface Area448 Ų
Heavy Atom Count77
Formal Charge0
Complexity2510
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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B1078-75Berninamycin A (Berninamycin, Antibiotic U27810)
B046-1MGBerninamycin A
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T125688-01Berninamycin C

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