T6832287

Iupac Name：(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS No.：84687-43-4

Molecular Weight：784.981

Request For Quotation

1. Names and Identifiers

1.1 Name: T6832287
1.2 Synonyms: 2-fluoro-n-[1-(1h-imidazol-1-yl)propan-2-yl]benzamide AKOS009381422 MCULE-2994245871 MOLPORT-009-545-963 Z403711766

1.3 CAS No.: 84687-43-4

1.4 CID: 13943297

1.5 Molecular Formula: C₁₇H₁₈ClN₃O₃ (isomer)

1.6 Inchi: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1

1.7 InChkey: QMNWISYXSJWHRY-YLNUDOOFSA-N

1.8 Canonical Smiles: CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C

1.9 Isomers Smiles: C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

2. Properties

3.1 Melting point: 295-296℃

3.1 Refractive index: 1.62

3.1 Precise Quality: 784.46100

3.1 PSA: 228.22000

3.1 logP: 0.72410

3. Safety and Handling

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: S22;S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

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

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5. Computational chemical data

Molecular Weight：784.981g/mol
Molecular Formula：C_₁₇H_₁₈ClN_₃O_₃
Compound Is Canonicalized：True
XLogP3-AA：1.3
Exact Mass：784.46090684
Monoisotopic Mass：784.46090684
Complexity：1460
Rotatable Bond Count：7
Hydrogen Bond Donor Count：9
Hydrogen Bond Acceptor Count：14
Topological Polar Surface Area：228
Heavy Atom Count：55
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

6. Question & Answer

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