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Stenothricin E

PubChem CID
145740364
Structure
Stenothricin E_small.png
Molecular Formula
Synonyms
Stenothricin E
Molecular Weight
1146.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-01-24
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Stenothricin E.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(15Z)-6-(4-aminobutyl)-18-(2-aminoethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C50H87N11O17S/c1-8-30(5)18-14-12-10-11-13-15-19-32(64)24-39(65)53-38(28-79(75,76)77)47(71)60-42-31(6)78-40(66)25-61(7)50(74)35(20-16-17-22-51)56-46(70)37(27-63)57-48(72)41(29(3)4)59-43(67)33(9-2)54-44(68)34(21-23-52)55-45(69)36(26-62)58-49(42)73/h9,29-31,34-38,41-42,62-63H,8,10-28,51-52H2,1-7H3,(H,53,65)(H,54,68)(H,55,69)(H,56,70)(H,57,72)(H,58,73)(H,59,67)(H,60,71)(H,75,76,77)/b33-9-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

CFVMHFBQVNKLLW-UHQQYSDHSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(C)CCCCCCCCC(=O)CC(=O)NC(CS(=O)(=O)O)C(=O)NC1C(OC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC1=O)CO)CCN)C(C)C)CO)CCCCN)C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C50H87N11O17S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1146.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
26
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1145.60021152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1145.60021152 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
452Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
79
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2210
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
1146.61
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks

894.289917 100

1128.478516 27.81

1110.445435 18.54

858.297241 18.35

876.313477 17.24

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6 Information Sources

CONTENTS