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Home> Hot Product Listed V   > Verrucarin A,7'-deoxo-7'-[(1R)-1-hydroxyethyl]-, (7'R)-
217087-09-7 structure

Verrucarin A,7'-deoxo-7'-[(1R)-1-hydroxyethyl]-, (7'R)-

Iupac Name:magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
CAS No.:217087-09-7
Molecular Weight:713.123
Molecular Formula:C30H44O10 (isomer)
Names and Identifiers
Synonyms

(2s)-hydroxy-[(1r)-1-hydroxyethyl]-trimethyl-spiro[[?]-2,2'-oxirane]dione (6'r,13'r) roridin a ai3-29708 antibiotic 379x CHEMBL334648 einecs 238-783-8 LS-143878 nsc 200737 nsc200737 NSFWWJIQIKBZMJ-PAGWOCKZSA-N roridan a roridana roridin a roridin A from myrothecium sp cryst roridin a from myrothecium sp. Roridin A(8CI) Roridin A, Roridin C roridine a roridinea SCHEMBL159348 Spiro[16,18-methano-1H,3H,23H-[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17(18H),2'-oxirane],verrucarin A deriv. U28899D1U2 verrucarin a, 7'-deoxo-7'-((1r)-hydroxyethyl)- verrucarin a, 7'-deoxo-7'-(1-hydroxyethyl)- verrucarin a, 7'-deoxo-7'-(1-hydroxyethyl)-, (7'r(r))- Verrucarin A, 7'-deoxo-7'-(1-hydroxyethyl)-, [7'R(R)]-

Inchi
InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
InChkey
KWORUUGOSLYAGD-UHFFFAOYSA-N
Canonical Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]
Properties
Appearance
powder
Boiling Point
72.6°Cat760mmHg
Vapour
2.35E-14mmHg at 25°C
Solubility
chloroform: ≥10 mg/mL, clear, colorless
Storage temp
−20°C
Reach Info
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

Computational chemical data
  • Molecular Weight:713.123g/mol
  • Molecular Formula:C30H44O10
  • Compound Is Canonicalized:True
  • Exact Mass:712.199
  • Monoisotopic Mass:712.199
  • Complexity:453
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:163A^2
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/uABgACAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFgB/gAAHgQAAAAADAzF3ga/1rYIFAqg AzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuUMChuwBvI6CewUAMOAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
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