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2-Hexenoic acid,6-(methoxyimino)-6-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, methyl ester,(Z,E)- structure
2-Hexenoic acid,6-(methoxyimino)-6-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, methyl ester,(Z,E)- structure

2-Hexenoic acid,6-(methoxyimino)-6-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, methyl ester,(Z,E)-

Iupac Name:[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;hydrochloride
CAS No.:100286-90-6
Molecular Weight:623.147
1. Names and Identifiers
1.1 Name
2-Hexenoic acid,6-(methoxyimino)-6-[1-(phenylsulfonyl)-1H-pyrrol-3-yl]-, methyl ester,(Z,E)-
1.2 CAS No.
100286-90-6
1.3 CID
74990
1.4 Molecular Formula
C18H18N2O (isomer)
1.5 Inchi
InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1
1.6 InChkey
GURKHSYORGJETM-WAQYZQTGSA-N
1.7 Canonical Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
1.8 Isomers Smiles
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
250-256℃ (dec.)
3.2 Vapour
1.31E-32mmHg at 25°C
3.3 Refractive Index
67.7 ° (C=1, H2O)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Hazard Note
H302
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:623.147g/mol
  • Molecular Formula:C18H18N2O
  • Compound Is Canonicalized:True
  • Exact Mass:622.256
  • Monoisotopic Mass:622.256
  • Complexity:1200
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:113A^2
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/uAAEAAAAAAAAAAAAAAAAAWAAAAA8WLECAAAAAFix8AAAHgAACAAADGzhngYyzvMIFgCo AyXyXAKCiCAhIiAImCF+bNgNZvbE8Zuecihm5hHL+QewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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8. Question & Answer
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