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CEF4

CAT: 0926-PC16937-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-PC16937-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199727-68-9
Synonyms
H-RVLSFIKGTK-OH
Molecular Formula
C53H93N15O13
Molecular Weight
1,148.42 g/mol
Controlled
No

Chemical Information

CID 146157903
CAS Number199727-68-9
PubChem CID146157903
IUPAC Name6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
Molecular FormulaC53H93N15O13
Molecular Weight1148.4
XLogP-3.8
Topological Polar Surface Area482
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Heavy Atom Count81
Formal Charge0
Complexity2040
SMILES
CCC(C)C(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N
InChI
InChI=1S/C53H93N15O13/c1-8-31(6)42(50(78)61-35(20-12-14-22-54)45(73)60-27-40(71)66-43(32(7)70)51(79)62-36(52(80)81)21-13-15-23-55)68-47(75)38(26-33-17-10-9-11-18-33)63-48(76)39(28-69)65-46(74)37(25-29(2)3)64-49(77)41(30(4)5)67-44(72)34(56)19-16-24-59-53(57)58/h9-11,17-18,29-32,34-39,41-43,69-70H,8,12-16,19-28,54-56H2,1-7H3,(H,60,73)(H,61,78)(H,62,79)(H,63,76)(H,64,77)(H,65,74)(H,66,71)(H,67,72)(H,68,75)(H,80,81)(H4,57,58,59)
InChIKey
KBYAVSUZGDPFOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 146157903
CAS: 199727-68-9
CID: 146157903
Formula: C53H93N15O13
MW: 1148.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1148.4
XLogP3-3.8
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count40
Exact Mass1147.70772808
Monoisotopic Mass1147.70772808
Topological Polar Surface Area482 Ų
Heavy Atom Count81
Formal Charge0
Complexity2040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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