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Cerexin B4

CAT: 0013-GTR19255379-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255379-01Size:50 mg
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Description
Cerexin B4 exhibits activity against Gram-positive bacteria.
CAS Number
70943-84-9
Field of Research
Infectious Disease & Virology
Smiles
O=C (O) C (NC (=O) C (NC (=O) CNC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) CC (O) CCCCCC (C) C) CC (=O) N) C (C) C) CC=1C=CC=CC1) CC (=O) N) CC (=O) N) CC (O) CCN) C (O) C) CC2=CNC=3C=CC=CC32) C (C) CC
Molecular Formula
C66H101N15O18
Molecular Weight
1392.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CAS Number70943-84-9
PubChem CID177822951
IUPAC Name2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Molecular FormulaC66H101N15O18
Molecular Weight1392.6
XLogP-3.2
Topological Polar Surface Area560
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count46
Heavy Atom Count99
Formal Charge0
Complexity2720
SMILES
CCC(C)C(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CC(CCN)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)CC(CCCCCC(C)C)O
InChI
InChI=1S/C66H101N15O18/c1-8-36(6)56(66(98)99)80-61(93)45(26-39-32-71-43-22-16-15-21-42(39)43)74-54(89)33-72-64(96)57(37(7)82)81-62(94)46(27-41(84)23-24-67)75-59(91)48(30-51(69)86)77-60(92)49(31-52(70)87)76-58(90)44(25-38-18-12-10-13-19-38)78-65(97)55(35(4)5)79-63(95)47(29-50(68)85)73-53(88)28-40(83)20-14-9-11-17-34(2)3/h10,12-13,15-16,18-19,21-22,32,34-37,40-41,44-49,55-57,71,82-84H,8-9,11,14,17,20,23-31,33,67H2,1-7H3,(H2,68,85)(H2,69,86)(H2,70,87)(H,72,96)(H,73,88)(H,74,89)(H,75,91)(H,76,90)(H,77,92)(H,78,97)(H,79,95)(H,80,93)(H,81,94)(H,98,99)
InChIKey
BJUDIRCOMXHHOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[2-[[2-[[2-[[6-amino-2-[[4-amino-2-[[4-amino-2-[[2-[[2-[[4-amino-2-[(3-hydroxy-9-methyldecanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxyhexanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CAS: 70943-84-9
CID: 177822951
Formula: C66H101N15O18
MW: 1392.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1392.6
XLogP3-3.2
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count19
Rotatable Bond Count46
Exact Mass1391.74490143
Monoisotopic Mass1391.74490143
Topological Polar Surface Area560 Ų
Heavy Atom Count99
Formal Charge0
Complexity2720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count13
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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