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b-D-Mannopyranoside,(2R,3S)-2,3,4-trihydroxybutyl, 4,6-diacetate 3-hexadecanoate 2-hexanoate structure
b-D-Mannopyranoside,(2R,3S)-2,3,4-trihydroxybutyl, 4,6-diacetate 3-hexadecanoate 2-hexanoate structure

b-D-Mannopyranoside,(2R,3S)-2,3,4-trihydroxybutyl, 4,6-diacetate 3-hexadecanoate 2-hexanoate

Iupac Name:(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CAS No.:1405-10-3
Molecular Weight:712.722
1. Names and Identifiers
1.1 Name
b-D-Mannopyranoside,(2R,3S)-2,3,4-trihydroxybutyl, 4,6-diacetate 3-hexadecanoate 2-hexanoate
1.2 Synonyms

UstilipidA

1.3 CAS No.
1405-10-3
1.4 CID
197162
1.5 Molecular Formula
C23H30FN3O2S (isomer)
1.6 Inchi
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
1.7 InChkey
OIXVKQDWLFHVGR-WQDIDPJDSA-N
1.8 Canonical Smiles
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O
1.9 Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]
(O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@
H]([C@@H](O4)CN)O)O)N)O)O)N
2. 3D Conformer
3. Properties
3.1 Density
1.057
3.2 Melting Point
>187°C (dec.)
3.3 Boiling Point
242.7°C at 760 mmHg
3.4 Vapour
0mmHg at 25°C
3.5 Refractive Index
56 ° (C=10, H2O)
3.6 Alpha
D20 +54° (c = 2 in H2O)
4. Safety and Handling
4.1 Risk Statements
R42/43
4.2 Safety Statements
23-36/37-45-22-36-24/25
4.3 Hazard Note
H317; H334
5. 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

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:712.722g/mol
  • Molecular Formula:C23H30FN3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:712.28
  • Monoisotopic Mass:712.28
  • Complexity:953
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:15
  • Hydrogen Bond Acceptor Count:23
  • Topological Polar Surface Area:436A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:19
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7vgBAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABoAA AAAAADAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAA AA==
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