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Home> Hot Product Listed 1   > 1R-trans-methyl caronaldehydate
1400-61-9 structure

1R-trans-methyl caronaldehydate

Iupac Name:(4E,6E,8E,10E,14E,16E,18S,19R,20R,21S,35S)-3-[(2S,3S,4S,5S,
6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,29,32,33,35,
37-octahydroxy-18,20,21-trimethyl-23-oxo-22,
39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,
16-hexaene-38-carboxylic acid
CAS No.:1400-61-9
Molecular Weight:926.0949
Molecular Formula:C5H9N3OS (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1
Canonical Smiles
CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O
Isomers Smiles
C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC
(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H](
[C@@H]([C@H](O3)C)O)N)O
Properties
Melting Point
Gradually decomp above 160 deg C without melting by 250 deg C
Vapour
1.6E-07mmHg at 25°C
Refractive Index
1.503
Flash Point
189°C
Alpha
D25 -10° (glacial acetic acid); +21° (pyridine); +12° (DMF); -7° (0.1N HCl in methanol)
HS Code
38210000
Safety and Handling
Risk Statements
R11
Safety Statements
S22;S24/25
HazardClass
3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1400-61-9 EC: 1R-trans-methyl caronaldehydate ·ECHA C&L Inventory for CAS: CAS: 1400-61-9 EC: 1R-trans-methyl caronaldehydate
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:926.0949g/mol
  • Molecular Formula:C5H9N3OS
  • Exact Mass:925.5035
  • Monoisotopic Mass:925.5035
  • Complexity:1620
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:12
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:320
  • Heavy Atom Count:65
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:9
  • Defined Bond Stereocenter Count:6
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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