14α-hydroxy Sprengerinin C;Saponin U - ≥98% , CAS No.1111088-89-1

CAS: 1111088-89-1 Cat. No.: H664060 PubChem CID: 102004870

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCC2(C(C3C(O2)CC4(C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChIKey: AONBXCCYURJCAY-LSXBRKLISA-N
• INCHI: 1S/C44H70O17/c1-19-8-13-44(55-17-19)20(2)29-27(61-44)15-43(53)25-7-6-22-14-23(9-11-41(22,4)24(25)10-12-42(29,43)5)57-40-37(60-39-34(51)32(49)30(47)21(3)56-39)35(52)36(28(16-45)58-40)59-38-33(50)31(48)26(46)18-54-38/h6,19-21,23-40,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38+,39+,40-,41+,42-,43-,44-/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1
• PubChem CID: 102004870

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal saponins
• Alternative Parents: Diterpene glycosides Oligosaccharides 14-hydroxysteroids Delta-5-steroids Diterpenoids O-glycosyl compounds Ketals Oxanes Tetrahydrofurans Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Polyols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal saponin - Diterpene glycoside - Oligosaccharide - Diterpenoid - 14-hydroxysteroid - Hydroxysteroid - Delta-5-steroid - Terpene glycoside - Glycosyl compound - O-glycosyl compound - Ketal - Oxane - Tertiary alcohol - Tetrahydrofuran - Cyclic alcohol - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
• 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: 871.000 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 7
• Exact Mass: 870.461 Da
• Monoisotopic Mass: 870.461 Da
• Topological Polar Surface Area: 256.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 25
• 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