Betulinicaldehyde - ≥98% , CAS No.13159-28-9

CAS: 13159-28-9 Cat. No.: B414345 분자식: C₃₀H₄₈O₂ 분자량: 440.72

등급 & 순도 ≥98%

Synonyms

CHEBI:177424 | Betulinal | Lup-20(29)-en-28-al, 3beta-hydroxy- | Betulin aldehyde | NSC 250423 | Lup-20(29)-en-28-al, 3-hydroxy-, (3beta)- | AKOS016009535 | BDBM50599935 | (1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Information

Betulinicaldehyde (Betulinal, Betunal), isolated from the bark of tectona grandis., is an anti-tumor agent.

사양

동의어

CHEBI:177424 | Betulinal | Lup-20(29)-en-28-al, 3beta-hydroxy- | Betulin aldehyde | NSC 250423 | Lup-20(29)-en-28-al, 3-hydroxy-, (3beta)- | AKOS016009535 | BDBM50599935 | (1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-1-isopropenyl-5a,5b,8,8,11

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Betulinicaldehyde (Betulinal, Betunal), isolated from the bark of tectona grandis., is an anti-tumor agent.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

504756445

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756445

정식 스마일

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O

IUPAC Name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

InChIKey

FELCJAPFJOPHSD-ROUWMTJPSA-N

INCHI

1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

이성체 SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O

분자량

440.72

Reaxy-Rn

21004605

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21004605&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Oxosteroids Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 18-oxosteroid - Oxosteroid - Steroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Alcohol - Aliphatic homopolycyclic compound
• 설명: 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

관련 대상(비인간)

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Semliki Forest virus (705 Activities)

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B16 (5829 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 10 mg/mL (22.69 mM)
• 분자량: 440.700 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 440.365 Da
• Monoisotopic Mass: 440.365 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 814.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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