Berninamycin C

CAT: 0931-T125688-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T125688-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

161263-49-6

Target

Others

Related Pathways

Others

Bioactivity

Berninamycin C is a useful organic compound for research related to life sciences. The catalog number is T125688 and the CAS number is 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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Berninamycin C

Berninamycin C is a cyclic peptide.

CAS Number	161263-49-6
PubChem CID	16143097
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 Formula	C48H48N14O14S
Molecular Weight	1077.0
XLogP	1.6
Topological Polar Surface Area	448
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	5
Heavy Atom Count	77
Formal Charge	0
Complexity	2510

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

CAS: 161263-49-6

CID: 16143097

Formula: C48H48N14O14S

MW: 1077.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1077.0
XLogP3	1.6
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	5
Exact Mass	1076.31951343
Monoisotopic Mass	1076.31951343
Topological Polar Surface Area	448 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	2510
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
B1078-75	Berninamycin A (Berninamycin, Antibiotic U27810)
B046-1MG	Berninamycin A
442598-01	Berninamycin D
B318800	Berninamycin A (~90%)
MBS5791158	Berninamycin C

Berninamycin C

Chemical Information

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