6β-Hydroxy prednisolone - ≥95% , CAS No.16355-29-6

CAS: 16355-29-6 Cat. No.: H354030 분자식: C₂₁H₂₈O₆ 분자량: 376.44 PubChem CID: 14726612

GRADE & PURITY ≥95%

Synonyms

6-Hydroxyprednisolone | 6beta-Hydroxyprednisolone | 6beta-Hydroxy prednisolone | UT5TNW0Q0U

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

6-Hydroxyprednisolone | 6beta-Hydroxyprednisolone | 6beta-Hydroxy prednisolone | UT5TNW0Q0U

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 528762612
• 정식 스마일: CC12CC(C3C(C1CCC2(C(=O)CO)O)CC(C4=CC(=O)C=CC34C)O)O
• IUPAC Name: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• InChIKey: LJGWPGVRXUUNAG-UJXAPRPESA-N
• INCHI: 1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
• 이성체 SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C=C[C@]34C)O)O
• PubChem CID: 14726612
• 분자량: 376.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 6-hydroxysteroids 3-oxo delta-1,4-steroids 17-hydroxysteroids 11-beta-hydroxysteroids Delta-1,4-steroids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic ketones Cyclic alcohols and derivatives Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - Pregnane-skeleton - 20-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - 6-hydroxysteroid - 3-oxosteroid - 3-oxo-delta-1,4-steroid - Delta-1,4-steroid - Tertiary alcohol - Cyclic alcohol - Alpha-hydroxy ketone - Cyclic ketone - Secondary alcohol - Ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• 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: Soluble in DMSO, and methanol.
• 녹는점(°C): >233° C (dec.)
• 분자량: 376.400 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 376.189 Da
• Monoisotopic Mass: 376.189 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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