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Bigchap - ≥98%, high purity , CAS No.86303-22-2

COA

Grade & Purity:

≥98%

Cas Number: 86303-22-2
Molecular Weight: 878.07
MDL number: MFCD00082541
PubChem CID: 9919170

In stock

Item Number

B770998

Grouped product items
SKU	Size	Availability	Price	Qty
B770998-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$953.90
B770998-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,822.90

Basic Description

Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Steroids and steroid derivatives
    - Subclass Bile acids, alcohols and derivatives
      - Level5 Hydroxy bile acids, alcohols and derivatives
        Level6 Trihydroxy bile acids, alcohols and derivatives

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Bile acids, alcohols and derivatives
Intermediate Tree Nodes	Hydroxy bile acids, alcohols and derivatives
Direct Parent	Trihydroxy bile acids, alcohols and derivatives
Alternative Parents	7-hydroxysteroids 3-alpha-hydroxysteroids 12-hydroxysteroids N-acyl amines Monosaccharides Tertiary carboxylic acid amides Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Polyols Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Trihydroxy bile acid, alcohol, or derivatives - 7-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - 12-hydroxysteroid - 3-hydroxysteroid - Fatty acyl - N-acyl-amine - Monosaccharide - Fatty amide - Tertiary carboxylic acid amide - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Polyol - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[3-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]hexanamide
INCHI	InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,32+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey	ZWEVPYNPHSPIFU-AUGHYPCGSA-N
Smiles	CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Isomeric SMILES	C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
PubChem CID	9919170
Molecular Weight	878.07

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	878.100 g/mol
XLogP3	-3.500
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	22
Exact Mass	877.515 Da
Monoisotopic Mass	877.515 Da
Topological Polar Surface Area	342.000 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1380.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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