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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

3 API Suppliers, 2 USDMF, 5 KDMF, 1 Listed Suppliers

3 API Suppliers
2 USDMF
5 KDMF
1 Listed Suppliers

FINISHED DOSAGE FORMULATIONS

4 FDF Dossiers, 4 FDA Orange Book

4 FDF Dossiers
4 FDA Orange Book

DIGITAL CONTENT

1 DATA COMPILATION #PharmaFlow

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1 DATA COMPILATION #PharmaFlow

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

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Also known as:

Molecular Formula

C₄₃H₄₂O₂₂

Molecular Weight

910.8 g/mol

InChI Key

UZPQVEVQJJKELH-IRTWTMQLSA-N

1 2D Structure

Safflower Yellow

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,6Z)-6-[[(3E,5R)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

2.1.2 InChI

InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,50-57,62-63H,14-15H2/b11-5+,12-6+,21-13-,26-22+/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42-,43+/m1/s1

2.1.3 InChI Key

UZPQVEVQJJKELH-IRTWTMQLSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)C2=C(C(=CC3=C(C(=C(C=CC4=CC=C(C=C4)O)O)C(=O)C(C3=O)(C5C(C(C(C(O5)CO)O)O)O)O)O)C(=O)C(C2=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)C2=C(/C(=C/C3=C(/C(=C(/C=C/C4=CC=C(C=C4)O)\O)/C(=O)[C@](C3=O)([C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)/C(=O)[C@](C2=O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O

2.2 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₄₃H₄₂O₂₂
Molecular Weight	910.8 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	10
Exact Mass	910.21677296 g/mol
Monoisotopic Mass	910.21677296 g/mol
Topological Polar Surface Area	407 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	2100
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1