Atocalcitol - ≥98% , CAS No.302904-82-1

CAS: 302904-82-1 Cat. No.: A646565 分子式: C₃₂H₄₆O₄ 分子量: 494.71 PubChem CID: 6445225

GRADE & PURITY ≥98%

Synonyms

HY-32346 | (1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL | Atocalcitol [INN] | AC-8890 | (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis.

Form:Solid

Specifications

同義語

HY-32346 | (1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL | Atocalcitol [INN] | AC-8890 | (1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-

仕様と純度

≥98%

生化学的・生理学的メカニズム

Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis.

保管条件

Protected from light,Store at -20°C,Argon charged

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。

純度

≥98%

名前と識別子

カノニカル・スマイル

CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C

IUPAC Name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

InChIKey

CFIFSLBCJAXYTC-FJLAUVHZSA-N

INCHI

1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28+,29-,30-,32+/m0/s1

異性体SMILES

C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

代替CAS番号

302904-82-1

PubChem CID

6445225

分子量

494.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Phenylpropanes Benzylethers Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Triterpenoid - Phenylpropane - Benzylether - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• 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

• 溶解度: DMSO : 25 mg/mL (50.53 mM; ultrasonic and warming and heat to 60°C)
• 分子量: 494.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 494.34 Da
• Monoisotopic Mass: 494.34 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 841.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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