Shizukaol D - ≥98% , CAS No.142279-42-3

CAS: 142279-42-3 Cat. No.: S964162 PubChem CID: 70698151

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC(=C1C2C3=C(CC4C25C(=C(C(=O)O5)CO)CC6C4(C7CC7C6COC(=O)C)C)C8CC8C3(C(C1=O)O)C)C(=O)OC
• IUPAC Name: methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
• InChIKey: UEHIWILSQZCXQY-LWKKLXHHSA-N
• INCHI: 1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1
• Isomeri SMILES: C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@H]6COC(=O)C)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC
• PubChem CID: 70698151
• Termini MeSH: shizukaol D

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroid esters Naphthofurans Tricarboxylic acids and derivatives Butenolides Methyl esters Enoate esters Secondary alcohols Lactones Cyclic ketones Cyclic alcohols and derivatives Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroid ester - Naphthofuran - Tricarboxylic acid or derivatives - 2-furanone - Cyclic alcohol - Dihydrofuran - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Lactone - Ketone - Carboxylic acid ester - Cyclic ketone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: triterpenoid

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

Proprietà chimiche e fisiche

• Peso molecolare: 578.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 578.252 Da
• Monoisotopic Mass: 578.252 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1500.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1