12-Deoxywithastramonolide - Moligand™, ≥95% , CAS No.60124-17-6

CAS: 60124-17-6 Cat. No.: D334601 분자식: C₂₈H₃₈O₆ 분자량: 470.60

GRADE & PURITY Moligand™, ≥95%

Synonyms

XD164984 | CHEBI:183967 | Baimantuoluoside C | 27-Hydroxywithanolide B | HY-N7195 | MS-28703 | 12-Deoxywithastramonolide | 12-Deoxywithastramonolide, analytical standard | AKOS040761398 | DTXSID60659533 | PD064883 | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hyd

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

개요

12-Deoxywithastramonolide is a principle bioactive compound found in ashwagandha (W. somnifera). 12-Deoxywithastramonolide possesses antioxidant and enzyme inhibitory effects.

Specifications

동의어

XD164984 | CHEBI:183967 | Baimantuoluoside C | 27-Hydroxywithanolide B | HY-N7195 | MS-28703 | 12-Deoxywithastramonolide | 12-Deoxywithastramonolide, analytical standard | AKOS040761398 | DTXSID60659533 | PD064883 | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hyd

사양 및 순도

Moligand™, ≥95%

보관 조건

Protected from light,Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥95%

이름과 식별자

• 정식 스마일: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO
• IUPAC Name: (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• InChIKey: AWVMHXZWAKRDGG-MEBIVHGNSA-N
• INCHI: 1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
• 이성체 SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO
• 분자량: 470.60
• Reaxy-Rn: 38448738
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38448738&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Withanolides and derivatives
• Alternative Parents: Oxepanes Dihydropyranones Cyclohexenones Tertiary alcohols Enoate esters Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Withanolide-skeleton - Cyclohexenone - Dihydropyranone - Oxepane - Pyran - Cyclic alcohol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Ketone - Lactone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organic oxide - Organooxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.
• 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

화학 및 물리적 특성

• 분자량: 470.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 470.267 Da
• Monoisotopic Mass: 470.267 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 999.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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