Phosphonic acid, [3-[[2-(cyclohexylcarbonyl)phenyl]amino]-2-(methoxyimino)-3-oxopropyl]-, diethyl ester (9CI)

Iupac Name：(3R,4S,5S,6R,7R,9R,10Z,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

CAS No.: 80214-83-1

Molecular Weight：837.058

Modify Date.: 2022-03-04 23:40

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1. Names and Identifiers

1.1 Name: Phosphonic acid, [3-[[2-(cyclohexylcarbonyl)phenyl]amino]-2-(methoxyimino)-3-oxopropyl]-, diethyl ester (9CI)
1.2 Synonyms: (Z)-Diethyl (3-((2-(cyclohexanecarbonyl)phenyl)amino)-2-(methoxyimino)-3-oxopropyl)phosphonate [(2Z)-3-{[2-(Cycloh Diethyl [(2Z)-3-{[2 Diethyl-[(2Z)-3-{[2 Phosphonic acid, P-

1.3 CAS No.: 80214-83-1

1.4 CID: 6915744

1.5 Molecular Formula: C₃₆H₃₈O₁₆ (isomer)

1.6 Inchi: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1

1.7 InChkey: RXZBMPWDPOLZGW-XMRMVWPWSA-N

1.8 Canonical Smiles: CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O

1.9 Isomers Smiles: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

2. Properties

3.1 Melting point: 115- 120 C

3.1 Boiling point: 287.5±33.0 °C at 760 mmHg

3.1 Refractive index: 1.535

3.1 Flash Point: 470.2±37.1 °C (Predicted)

3.1 Precise Quality: 836.52500

3.1 PSA: 216.89000

3.1 logP: 2.20960

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R22

4.1 Safety Statements: 26

4.1 Hazard Declaration: H302

4.1 RIDADR: MAC

4.1 Caution Statement: P301 + P312 + P330

4.1 WGK Germany: 3

4.1 RTECS: KF4990000

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

View all

5. Computational chemical data

Molecular Weight: 837.058g/mol
Molecular Formula: C_₃₆H_₃₈O_₁₆
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 836.52456972
Monoisotopic Mass: 836.52456972
Complexity: 1310
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 5
Hydrogen Bond Acceptor Count: 17
Topological Polar Surface Area: 217
Heavy Atom Count: 58
Defined Atom Stereocenter Count: 18
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAECAAADXzxgAcCCAMQBgAoAQCwCAAAAAAAAAAAAAE4AAATEBYAgAAmQAAHIAAXAAHI7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

179084-43-6 Phosphonic acid, [3-[[2-(cyclohexylcarbonyl)-5-methylphenyl]amino]-2-(methoxyimino)-3-oxopropyl]-, diethyl ester (9CI)

179084-37-8 Phosphonic acid, [3-[(2-benzoyl-5-methylphenyl)amino]-2-(methoxyimino)-3-oxopropyl]-, diethyl ester (9CI)

151026-96-9 Phosphonic acid, [1-(methylthio)-2-oxopropyl]-, diethyl ester (9CI)

77526-81-9 Phosphonic acid, [3-(methylthio)-1-oxopropyl]-, diethyl ester (9CI)

28652-49-5 Phosphonic acid,[(trichloromethyl)phenyl]-, diethyl ester (9CI)

500697-80-3 Phosphonic acid, (cyclohexylcarbonyl)-

4151-23-9 Phosphonic acid,phenyl-, 1,4-butanediyl diethyl ester (9CI)

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