CDDO-3P-Im - Moligand™,≥95% , CAS No.1883650-95-0

CAS: 1883650-95-0 Cat. No.: C964501 분자식: C₃₉H₄₆N₄O₃ 분자량: 618.81

GRADE & PURITY Moligand™, ≥95%

Synonyms

CDDO-2-P-Im | CPD1589 | CPDB1589 | CDDO-3P-Imidazolide | Oleana-1,9(11)-diene-2-carbonitrile,3,12,28-trioxo-28-[4-(3-pyridinyl)-1H-imidazol-1-yl]- | CDDO3PIm,CDDO3PIm | CDDO-3P-Im,10mMinDMSO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

CDDO-2-P-Im | CPD1589 | CPDB1589 | CDDO-3P-Imidazolide | Oleana-1,9(11)-diene-2-carbonitrile,3,12,28-trioxo-28-[4-(3-pyridinyl)-1H-imidazol-1-yl]- | CDDO3PIm,CDDO3PIm | CDDO-3P-Im,10mMinDMSO

사양 및 순도

Moligand™,≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ACTIVATOR

순수함

≥95%

이름과 식별자

• 정식 스마일: CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)N6C=C(N=C6)C7=CN=CC=C7)C
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
• InChIKey: GXKRPLQWYWDFQN-CXUPGZSSSA-N
• INCHI: 1S/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-8-16-41-21-24)15-13-38(7)31(26(39)19-34)28(44)17-30-36(5)18-25(20-40)32(45)35(3,4)29(36)10-11-37(30,38)6/h8-9,16-18,21-23,26,29,31H,10-15,19H2,1-7H3/t26-,29-,31-,36-,37+,38+,39-/m0/s1
• 이성체 SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=C(N=C6)C7=CN=CC=C7
• 분자량: 618.81

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Sesterterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesterterpenoids
• Alternative Parents: Naphthalenecarboxamides N-acylimidazoles Methylpyridines Cyclohexenones Carbonylimidazoles Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sesterterpenoid - 2-naphthalenecarboxamide - N-acylimidazole - Cyclohexenone - Methylpyridine - Imidazole-1-carbonyl group - Alpha-branched alpha,beta-unsaturated-ketone - Pyridine - N-substituted imidazole - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Azole - Acryloyl-group - Cyclic ketone - Ketone - Azacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive 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

화학 및 물리적 특성

• 분자량: 618.800 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 618.357 Da
• Monoisotopic Mass: 618.357 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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