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F6439-8360 structure
F6439-8360 structure

F6439-8360

Iupac Name:(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol
CAS No.: 13190-97-1
Molecular Weight:631.07
Modify Date.: 2022-02-11 09:37
1. Names and Identifiers
1.1 Name
F6439-8360
1.2 Synonyms

AKOS024563031 methyl 4-(n-(2-(6-(furan-2-yl)-1h-imidazo[1,2-b]pyrazol-1-yl)ethyl)sulfamoyl)benzoate MOLPORT-030-073-599 ZINC206751768

1.3 CAS No.
13190-97-1
1.4 CID
5477212
1.5 Molecular Formula
C23H41O4P (isomer)
1.6 Inchi
InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
1.7 InChkey
AFPLNGZPBSKHHQ-MEGGAXOGSA-N
1.8 Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C)C)C)C)C)C
1.9 Isomers Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C
2. Properties
3.1 Melting point
33°C
3.1 Refractive index
1.5038 (24 C)
3.1 Vapour pressure
9.21E-22mmHg at 25°C
3.1 Precise Quality
630.57400
3.1 PSA
20.23000
3.1 logP
14.75690
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 WGK Germany
3
4.1 RTECS
MP5366666
4. 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

5. Computational chemical data
  • Molecular Weight: 631.07g/mol
  • Molecular Formula: C23H41O4P
  • Compound Is Canonicalized: True
  • XLogP3-AA: 15.9
  • Exact Mass: 630.57396698
  • Monoisotopic Mass: 630.57396698
  • Complexity: 1100
  • Rotatable Bond Count: 25
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.2
  • Heavy Atom Count: 46
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 8
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Solanesol possesses antimicrobial, anti-tumor, anti-inflammatory, and anti-ulcer activities, and it serves as an important pharmaceutical intermediate for the synthesis of coenzyme Q10, vitamin K2, and N-solanesyl-N,N′-bis(3,4-dimethoxybenzyl) ethylenediamine (SDB). Solanesol is a long-chain ...
8. Realated Product Infomation