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Home> Encyclopedia >   /  Antibiotic and Antimicrobial Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical
methyl (2S)-2-[(1S,2R,4R,14R,18R)-1,14-dimethyl-21,21-dioxido-5,16-dioxo-3-oxa-12,21-dithia-15,22-diazatetracyclo[16.2.1.1~10,13~.0~2,4~]docosa-6,8,10,13(22)-tetraen-18-yl]-2-hydroxypropanoate structure
methyl (2S)-2-[(1S,2R,4R,14R,18R)-1,14-dimethyl-21,21-dioxido-5,16-dioxo-3-oxa-12,21-dithia-15,22-diazatetracyclo[16.2.1.1~10,13~.0~2,4~]docosa-6,8,10,13(22)-tetraen-18-yl]-2-hydroxypropanoate structure

methyl (2S)-2-[(1S,2R,4R,14R,18R)-1,14-dimethyl-21,21-dioxido-5,16-dioxo-3-oxa-12,21-dithia-15,22-diazatetracyclo[16.2.1.1~10,13~.0~2,4~]docosa-6,8,10,13(22)-tetraen-18-yl]-2-hydroxypropanoate

Iupac Name:(4-nitrophenyl)methyl (4R,5S,6S)-3-[(5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CAS No.:96036-02-1
Molecular Weight:697.716
1. Names and Identifiers
1.1 Name
methyl (2S)-2-[(1S,2R,4R,14R,18R)-1,14-dimethyl-21,21-dioxido-5,16-dioxo-3-oxa-12,21-dithia-15,22-diazatetracyclo[16.2.1.1~10,13~.0~2,4~]docosa-6,8,10,13(22)-tetraen-18-yl]-2-hydroxypropanoate
1.2 Synonyms

190774-61-9

1.3 CAS No.
96036-02-1
1.4 CID
24769651
1.5 Molecular Formula
C13H31O4PSSi (isomer)
1.6 Inchi
InChI=1S/C32H35N5O11S/c1-17-26-25(18(2)38)30(40)35(26)27(31(41)47-15-19-5-9-21(10-6-19)36(43)44)28(17)49-23-13-24(29(39)33(3)4)34(14-23)32(42)48-16-20-7-11-22(12-8-20)37(45)46/h5-12,17-18,23-26,38H,13-16H2,1-4H3/t17-,18-,23?,24+,25-,26-/m1/s1
1.7 InChkey
PJGGEFUAFDAJJT-CCAMYTKPSA-N
1.8 Canonical Smiles
CC1C2C(C(=O)N2C(=C1SC3CC(N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N(C)C)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
1.9 Isomers Smiles
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3C[C@H](N(C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N(C)C)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O
2. Properties
3.1 Melting Point
150-153℃ (dec.)
3.2 Refractive Index
1.672
3.3 Flash Point
276.8°C
3.4 Alpha
14 º (C=1,MEOH)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:697.716g/mol
  • Molecular Formula:C13H31O4PSSi
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:697.20537812
  • Monoisotopic Mass:697.20537812
  • Complexity:1350
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:234
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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