Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Others  /  Organic Intermediate  /  Herbal Extract
1-[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-methyl-pyridin-1-ium; 4-methylbenzenesulfonic acid structure
1-[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-methyl-pyridin-1-ium; 4-methylbenzenesulfonic acid structure

1-[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-methyl-pyridin-1-ium; 4-methylbenzenesulfonic acid

Iupac Name:methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:131-03-3
Molecular Weight:354.44274
1. Names and Identifiers
1.1 Name
1-[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-methyl-pyridin-1-ium; 4-methylbenzenesulfonic acid
1.2 Synonyms

1-[17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-methyl-pyridin-1-ium 3-(4-methylpyridin-1-ium-1-yl)cholest-5-ene 4-methylbenzene-1-sulfonate 4-methylbenzenesulfonic acid DTXSID20636825 nsc32994

1.3 CAS No.
131-03-3
1.4 CID
643606
1.5 Molecular Formula
C13H18O (isomer)
1.6 Inchi
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
1.7 InChkey
BLGXFZZNTVWLAY-DIRVCLHFSA-N
1.8 Canonical Smiles
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
1.9 Isomers Smiles
COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
2. 3D Conformer
3. Properties
3.1 Density
1.076
3.2 Melting Point
250.8333333333 °C
3.3 Boiling Point
405.1°C at 760 mmHg
3.4 Vapour
0mmHg at 25°C
3.5 Flash Point
°C
4. Safety and Handling
4.1 Safety Statements
RIDADR 1544HazardClass 6.1(a)PackingGroup II
4.2 HazardClass
6.1(a)
4.3 PackingGroup
II
4.4 Transport
1544
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:354.44274g/mol
  • Molecular Formula:C13H18O
  • XLogP3-AA:2.9
  • Exact Mass:354.194343
  • Monoisotopic Mass:354.194343
  • Complexity:555
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:65.6
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Recommended Suppliers
Global15SuppliersView all >>
  • Products:API, Pharmaceutical intermediates, photoelectronic Materials
  • Tel:86-21-60542966
alpha-Yohimbine
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Gram
  • Time: 2017/06/28
Inquire
  • Products:Green tea, Mangosteen, stevia, lutein, coenzyme Q10, Polygonum cuspidatum, ginseng, the silymarin, stone huperzine, soy isoflavones, red clover, Epimedium, octacosanol, synthetic capsaicin extracts.
  • Tel:86-29-88890810
Yohimbine extract?
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 50 USD/Kilogram
  • Time: 2015/12/12
Inquire
  • Products:CHEMICALS of Lab Chemicals Synthesis; Process Research; Commissioned Manufacturing; Contract Production Confidentially
  • Tel:0086-021-13042155638
Rauwolscine /alpha Yohimbine
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2020/02/06
Inquire
131-03-3 active pharmaceutical ingredient male libido enhancer yohimbe extract
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 3 USD/Metric Ton
  • Time: 2019/02/25
Inquire
  • Tel:+86-27-52345788
High quality Alpha yohimbine powder
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Gram
  • Time: 2019/02/23
Inquire