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Lauryl-LF 11

CAT: 0926-HIB72914-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HIB72914-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
832729-14-3
Smiles
CCCCCCCCCCCNC (CC1CCCCC1) C (NC (CCC (=O) N) C (=O) NC (CC2=CNC3=CC=CC=C32) C (=O) NC (CCC (=O) N) C (=O) NC (CCCN=C (N) N) C (=O) CNC (C (C) CC) C (=O) NC (CCCN=C (N) N) C (=O) NC (CCCCN) C (=O) NC (C (C) C) C (=O) NC (CCCN=C (N) N) C (=O) N) O
Molecular Formula
C77H138N24O12
Molecular Weight
1,592.1 g/mol
Controlled
No

Chemical Information

Lauryl-LF 11
CAS Number832729-14-3
PubChem CID90488941
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-5-amino-1-[[(3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[3-cyclohexyl-1-hydroxy-2-(undecylamino)propyl]amino]pentanediamide
Molecular FormulaC77H138N24O12
Molecular Weight1592.1
XLogP2.2
Topological Polar Surface Area641
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count19
Rotatable Bond Count62
Heavy Atom Count113
Formal Charge0
Complexity2980
SMILES
CCCCCCCCCCCNC(CC1CCCCC1)C(N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CN[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)O
InChI
InChI=1S/C77H138N24O12/c1-6-8-9-10-11-12-13-14-22-39-88-59(43-49-26-16-15-17-27-49)71(110)97-58(35-37-63(80)104)69(108)100-60(44-50-45-92-52-29-19-18-28-51(50)52)72(111)98-57(34-36-62(79)103)68(107)94-53(31-23-40-89-75(82)83)61(102)46-93-65(48(5)7-2)74(113)99-56(33-25-42-91-77(86)87)67(106)96-55(30-20-21-38-78)70(109)101-64(47(3)4)73(112)95-54(66(81)105)32-24-41-90-76(84)85/h18-19,28-29,45,47-49,53-60,64-65,71,88,92-93,97,110H,6-17,20-27,30-44,46,78H2,1-5H3,(H2,79,103)(H2,80,104)(H2,81,105)(H,94,107)(H,95,112)(H,96,106)(H,98,111)(H,99,113)(H,100,108)(H,101,109)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t48-,53-,54-,55-,56-,57-,58-,59?,60-,64-,65-,71?/m0/s1
InChIKey
AUHGQKBFMDAWAQ-BSHYLFJSSA-N
Chemical Structure
2D Structure
2D structure of Lauryl-LF 11
CAS: 832729-14-3
CID: 90488941
Formula: C77H138N24O12
MW: 1592.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1592.1
XLogP32.2
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count19
Rotatable Bond Count62
Exact Mass1591.09260594
Monoisotopic Mass1591.09260594
Topological Polar Surface Area641 Ų
Heavy Atom Count113
Formal Charge0
Complexity2980
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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