Chlorahololide D , CAS No.943136-39-8

CAS: 943136-39-8 Cat. No.: C943048 PubChem CID: 44207635

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

カノニカル・スマイル

CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6=C7C5C(=C(C)C(=O)OC)C(=O)C(C7(C8C6C8)C)O)COC(=O)C)C)O

IUPAC Name

[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-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-9-yl]methyl (E)-2-methylbut-2-enoate

InChIKey

WZKZSZYDBUUHLB-IBBKUXAASA-N

INCHI

1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1

異性体SMILES

C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C)C)O

PubChem CID

44207635

Taxonomic Classification

Taxonomy Tree

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

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

化学的性質と物理的性質

• 分子量: 676.700 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 676.288 Da
• Monoisotopic Mass: 676.288 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1800.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1