MV151

CAT: 0127-BUP01187-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP01187-05Size:100 mg

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CAS Number

945611-88-1

Purity

=98%

Smiles

[F-][B+3]1([F-])[N]=2C(=CC=3[N-]1C(C)=C(CCC(NCCCCCC(NCCCCCC(NCCCCCC(NC(C(NC(C(NC(C=CS(C)(=O)=O)CC(C)C)=O)CC(C)C)=O)CC(C)C)=O)=O)=O)=O)C3C)C=CC2C4=CC=C(OC)C=C4

Chemical Information

CID 154732122

CAS Number	945611-88-1
PubChem CID	154732122
IUPAC Name	(2S)-2-[6-[6-[6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]propanoylamino]hexanoylamino]hexanoylamino]hexanoylamino]-4-methyl-N-[(2S)-4-methyl-1-[[(E,3S)-5-methyl-1-methylsulfonylhex-1-en-3-yl]amino]-1-oxopentan-2-yl]pentanamide
Molecular Formula	C59H91BF2N8O9S
Molecular Weight	1137.3
Topological Polar Surface Area	234
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	36
Heavy Atom Count	80
Formal Charge	0
Complexity	2280

SMILES

[B-]1(N2C(=C(C(=C2C=C3[N+]1=C(C=C3)C4=CC=C(C=C4)OC)C)CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)/C=C/S(=O)(=O)C)C)(F)F

InChI

InChI=1S/C59H91BF2N8O9S/c1-40(2)36-46(31-35-80(10,77)78)66-58(75)51(38-42(5)6)68-59(76)50(37-41(3)4)67-57(74)22-16-13-19-33-64-55(72)20-14-11-17-32-63-54(71)21-15-12-18-34-65-56(73)30-28-49-43(7)53-39-47-25-29-52(45-23-26-48(79-9)27-24-45)70(47)60(61,62)69(53)44(49)8/h23-27,29,31,35,39-42,46,50-51H,11-22,28,30,32-34,36-38H2,1-10H3,(H,63,71)(H,64,72)(H,65,73)(H,66,75)(H,67,74)(H,68,76)/b35-31+/t46-,50+,51+/m1/s1

InChIKey

JNIDQOOVQFMCNR-FWDZYPIVSA-N

Chemical Structure

2D Structure

CAS: 945611-88-1

CID: 154732122

Formula: C59H91BF2N8O9S

MW: 1137.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1137.3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	36
Exact Mass	1136.6690842
Monoisotopic Mass	1136.6690842
Topological Polar Surface Area	234 Å²
Heavy Atom Count	80
Formal Charge	0
Complexity	2280
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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Catalog	Name
GTR19211604-01	MV151

MV151

Chemical Information

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