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Home> Hot Product Listed M   > MOLPORT-020-163-808
22427-39-0 structure

MOLPORT-020-163-808

Iupac Name:(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS No.:22427-39-0
Molecular Weight:801.01300
Molecular Formula:C14H21O6P (isomer)
Names and Identifiers
Synonyms

2-({[1-(3-fluorophenyl)-1h-pyrazol-3-yl]methanesulfonyl}methyl)pyridine 2-{[1-(3-fluorophenyl)pyrazol-3-yl]methanesulfonylmethyl}pyridine MCULE-2227019286 Z1136160170 ZINC69703712

Inchi
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
InChkey
YURJSTAIMNSZAE-HHNZYBFYSA-N
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
Properties
Melting Point
194~197℃
Vapour
0mmHg at 25°C
Refractive Index
1.601
HS Code
29389090
Safety and Handling
Risk Statements
R22
Safety Statements
S2; S45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 22427-39-0 EC: MOLPORT-020-163-808 ·ECHA C&L Inventory for CAS: CAS: 22427-39-0 EC: MOLPORT-020-163-808
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:801.01300g/mol
  • Molecular Formula:C14H21O6P
  • Compound Is Canonicalized:True
  • Exact Mass:800.492
  • Monoisotopic Mass:800.492
  • Complexity:1410
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:239A^2
  • Heavy Atom Count:56
  • Defined Atom Stereocenter Count:21
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0aMECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCA AiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAA AA==
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  • Fax:86-25-83453275
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