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

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
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

5. Computational chemical data
  • Molecular Weight: 837.058g/mol
  • Molecular Formula: C36H38O16
  • 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