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Home> Encyclopedia >   /  Anesthetic Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Other Inorganic Chemicals  /  Organic Intermediate
9-Octadecenoic acid, 17-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, intramol. 1,6′′-ester, (9Z,17S)- structure
9-Octadecenoic acid, 17-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, intramol. 1,6′′-ester, (9Z,17S)- structure

9-Octadecenoic acid, 17-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, intramol. 1,6′′-ester, (9Z,17S)-

Iupac Name:[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide
CAS No.:119302-91-9
Molecular Weight:609.69
1. Names and Identifiers
1.1 Name
9-Octadecenoic acid, 17-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, intramol. 1,6′′-ester, (9Z,17S)-
1.2 Synonyms

17-L-([2′-O-β-D-Glucopyranosyl-β-D-glucopyranosyl]-oxy)-cis-9-octadecenoic acid 1′,6′′-lactone

1.3 CAS No.
119302-91-9
1.4 CID
441351
1.5 Molecular Formula
C16H15BrO2 (isomer)
1.6 Inchi
InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
1.7 InChkey
OYTJKRAYGYRUJK-FMCCZJBLSA-M
1.8 Canonical Smiles
CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
1.9 Isomers Smiles
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
2. Properties
3.1 Melting point
162-164oC
3.1 Precise Quality
608.31900
3.1 PSA
59.00000
3.1 logP
1.30820
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:609.69g/mol
  • Molecular Formula:C16H15BrO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:608.31887
  • Monoisotopic Mass:608.31887
  • Complexity:898
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:59
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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