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Home> Encyclopedia >   /  Central Nervous System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate
PPTN hydrochloride structure
PPTN hydrochloride structure

PPTN hydrochloride

Iupac Name:[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS No.:11042-64-1
Molecular Weight:602.88600
1. Names and Identifiers
1.1 Name
PPTN hydrochloride
1.2 CAS No.
11042-64-1
1.3 CID
5282164
1.4 Molecular Formula
C24H38O2Si2 (isomer)
1.5 Inchi
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
1.6 InChkey
FODTZLFLDFKIQH-FSVGXZBPSA-N
1.7 Canonical Smiles
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
1.8 Isomers Smiles
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
2. Properties
3.1 Melting point
135-137°C
3.1 Boiling point
539.8±50.0 °C(Predicted)
3.1 Refractive index
1.569
3.1 Vapour pressure
3.38E-18mmHg at 25°C
3.1 Precise Quality
602.43400
3.1 PSA
55.76000
3.1 logP
10.14740
3. Safety and Handling
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 RIDADR
UN 2811 6.1/PG II
4.1 RTECS
RN0050000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H310 Fatal in contact with skin

Precautionary statement(s)
Prevention

P262 Do not get in eyes, on skin, or on clothing.

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.

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

Storage

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:602.88600g/mol
  • Molecular Formula:C24H38O2Si2
  • Compound Is Canonicalized:True
  • XLogP3-AA:12.1
  • Exact Mass:602.43351033
  • Monoisotopic Mass:602.43351033
  • Complexity:1150
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:55.8
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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