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

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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

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6. Computational chemical data

Molecular Weight：712.722g/mol
Molecular Formula：C_₂₃H_₃₀FN_₃O_₂S
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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