Picfeltarraenin IA - ≥98% , CAS No.97230-47-2

CAS: 97230-47-2 Cat. No.: P196127 Molecular Weight: 762.928 EC Number: 683-258-2 PubChem CID: 91884878

GRADE & PURITY ≥98%

Synonyms

CCG-270444 | Picfeltarraenin IA | s9138 | HMS3887E09 | HY-N1474 | Picfeltarraenin A | (2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pent

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CCG-270444 | Picfeltarraenin IA | s9138 | HMS3887E09 | HY-N1474 | Picfeltarraenin A | (2R)-2-[(3R, 8S, 9R, 10R, 13R, 14S, 16R, 17R)-3-[(2S, 3R, 4S, 5R)-4, 5-Dihydroxy-3-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4, 4, 9, 13, 14-pent

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O
• IUPAC Name: (2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
• InChIKey: WPXIIGGPWPYUSJ-CUXXYAFUSA-N
• INCHI: 1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19-,21+,22+,23+,25-,28+,29-,30-,31+,32+,33+,34-,35-,36-,38-,39+,40-,41-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O
• PubChem CID: 91884878
• Molecular Weight: 762.928

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroidal glycosides
        • Level5 Steroidal saponins
          • Level6 Cucurbitacin glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Steroidal saponins
• Direct Parent: Cucurbitacin glycosides
• Alternative Parents: Triterpenoids Cucurbitacins 16-alpha-hydroxysteroids 14-alpha-methylsteroids 11-oxosteroids Delta-5-steroids O-glycosyl compounds Disaccharides Oxanes Furanones Vinylogous esters Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cucurbitacin glycoside skeleton - Triterpenoid - Cucurbitacin skeleton - 21-oxosteroid - 14-alpha-methylsteroid - 16-hydroxysteroid - 16-alpha-hydroxysteroid - Oxosteroid - 11-oxosteroid - Hydroxysteroid - Delta-5-steroid - O-glycosyl compound - Glycosyl compound - Disaccharide - Oxane - 3-furanone - Vinylogous ester - Dihydrofuran - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Molecular Weight: 762.900 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 762.419 Da
• Monoisotopic Mass: 762.419 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1570.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• 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