Tenacissoside I - 10mM in DMSO , CAS No.191729-44-9

CAS: 191729-44-9 Cat. No.: T422346 Summenformel: C₄₄H₆₂O₁₄ Molekulargewicht: 814.95 PubChem CID: 91973812

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Tenacissoside I is a natural compound found in M. tenacissima at relatively high level.

Specifications

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

ALogP

2.906

HBD-Zahl

2

Rotationsfähige Bindung

12

Namen und Kennungen

Pubchem Sid

528767482

Kanonisches Lächeln

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C(C(C7(C5(O6)CCC7C(=O)C)C)OC(=O)C)OC(=O)C8=CC=CC=C8)C)C)O)OC)O

IUPAC Name

[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

InChIKey

HXIHLBDNTFYMIC-ROIFRVDESA-N

INCHI

1S/C44H62O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-13,23-24,27-38,40,47-48H,14-21H2,1-8H3/t23-,24-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42+,43+,44-/m1/s1

Isomere SMILES

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@H]7C(=O)C)C)OC(=O)C)OC(=O)C8=CC=CC=C8)C)C)O)OC)O

PubChem CID

91973812

Molekulargewicht

814.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: O-glycosyl compounds Disaccharides Benzoic acid esters Benzoyl derivatives Oxepanes Oxanes Dicarboxylic acids and derivatives Secondary alcohols Ketones Carboxylic acid esters Acetals Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Steroid ester - O-glycosyl compound - Glycosyl compound - Disaccharide - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Oxepane - Monocyclic benzene moiety - Benzenoid - Oxane - Dicarboxylic acid or derivatives - Carboxylic acid ester - Secondary alcohol - Ketone - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Oxirane - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 100
• DMSO (mM) Maximale Löslichkeit: 122.706914534634
• Wasser (mg/ml) Maximale Löslichkeit: -1
• Molekulargewicht: 815.000 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 12
• Exact Mass: 814.414 Da
• Monoisotopic Mass: 814.414 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1550.000
• 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