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2-Acetyl-3-benzoyloxirane structure
2-Acetyl-3-benzoyloxirane structure

2-Acetyl-3-benzoyloxirane

Iupac Name:(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CAS No.:103131-69-7
Molecular Weight:1172.404
1. Names and Identifiers
1.1 Name
2-Acetyl-3-benzoyloxirane
1.2 Synonyms

189292-48-6 2,3-Anhydro-5-deoxy-1-phenylpentos-4-ulose 2-acetyl-3-benzoyloxirane 2-Benzoyl-3-acetyloxirane CTK0A3069 DTXSID90541851 Ethanone, 1-(3-benzoyloxiranyl)-

1.3 CAS No.
103131-69-7
1.4 CID
147043
1.5 Molecular Formula
C10H12FNO (isomer)
1.6 Inchi
InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
1.7 InChkey
PANUJGMSOSQAAY-IHXGQVBNSA-N
1.8 Canonical Smiles
CCC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)O)N
1.9 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)O)N
2. Properties
2.1 Refractive Index
1.661
3. Safety and Handling
3.1 Safety Statements
22-24/25
4. Computational chemical data
  • Molecular Weight:1172.404g/mol
  • Molecular Formula:C10H12FNO
  • Compound Is Canonicalized:True
  • Exact Mass:1171.661
  • Monoisotopic Mass:1171.661
  • Complexity:2240
  • Rotatable Bond Count:34
  • Hydrogen Bond Donor Count:15
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:465A^2
  • Heavy Atom Count:84
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgAQCAAADSzBngQ/npfJkgCo AzX3fAACgC2xMqAJ2YG+eIiKbjLC2TOUcAAs1hPY2CecyaCOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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