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

CAS: 302904-82-1 Cat. No.: A646565 분자식: C₃₂H₄₆O₄ 분자량: 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

개요

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

Form:Solid

Specifications

동의어

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-

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

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

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

정식 스마일

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

이성체 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

대체 CAS

302904-82-1

PubChem CID

6445225

분자량

494.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : 25 mg/mL (50.53 mM; ultrasonic and warming and heat to 60°C)
• 분자량: 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