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F0614-0079 structure
F0614-0079 structure

F0614-0079

Iupac Name:(2R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,
5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]
amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
CAS No.: 78113-36-7
Molecular Weight:887.11182
Modify Date.: 2022-02-11 17:45
1. Names and Identifiers
1.1 Name
F0614-0079
1.2 Synonyms

4-chloro-n-(4-methyl-5-oxo-5h-chromeno[4,3-b]pyridin-2-yl)-3-nitrobenzamide 4-chloro-n-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-3-nitrobenzamide AB00669922-01 AC1N5QMI AKOS024587682 MCULE-5679790768 MOLPORT-003-034-050 ZINC4108207

1.3 CAS No.
78113-36-7
1.4 CID
6917906
1.5 Molecular Formula
C15H21N3O4S (isomer)
1.6 Inchi
InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32-,33+,36+,37+,38+,43?/m0/s1
1.7 InChkey
FKHUGQZRBPETJR-FZKCHLSLSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C
1.9 Isomers Smiles
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
2. Properties
3.1 Melting point
176-178 °C
3.1 Refractive index
1.544
3.1 Precise Quality
886.56300
3.1 PSA
305.04000
3.1 logP
4.36240
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4.1 RTECS
OL5545000
4. 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

5. Computational chemical data
  • Molecular Weight: 887.11182g/mol
  • Molecular Formula: C15H21N3O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.4
  • Exact Mass: 886.56268656
  • Monoisotopic Mass: 886.56268656
  • Complexity: 1360
  • Rotatable Bond Count: 35
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 13
  • Topological Polar Surface Area: 305
  • Heavy Atom Count: 62
  • Defined Atom Stereocenter Count: 8
  • 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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