structure of CID 23712772

CID 23712772

CAS No.: 1000403-03-1
M. Wt: 494.66
M. Fa: C25H43NaO6S
InChI Key: TXIWHUPIUUZFFK-PMWRKVJASA-M

Names and Identifiers of CID 23712772

CAS Number

1000403-03-1

IUPAC Name

sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate

InChI

InChI=1S/C25H44O6S.Na/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30;/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-;/m1./s1

InChIKey

TXIWHUPIUUZFFK-PMWRKVJASA-M

Canonical SMILES

CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCOS(=O)(=O)[O-])C)C)O.[Na+]

Isomeric SMILES

CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCOS(=O)(=O)[O-])C)C)O.[Na+]

Physical and chemical properties of CID 23712772

Molecular Formula

C25H43NaO6S

Molecular Weight

494.66

Storage condition

2-8℃

Applications of CID 23712772

This compound could have various applications in:

  • Pharmaceuticals: As a potential drug candidate for hormonal therapies or treatments for metabolic disorders.
  • Biochemical Research: Used as a probe to study steroid receptor interactions or cellular signaling mechanisms.
  • Cosmetics: Due to its structural properties that may enhance skin absorption and hydration.

Interaction Studies of CID 23712772

Interaction studies would be essential to understand how sodium;[(3R)-3-[(3R,...] sulfate behaves in biological systems. Key areas of focus might include:

  • Protein Binding Studies: Determining how well the compound binds to proteins or enzymes.
  • Cellular Uptake Mechanisms: Investigating how the compound enters cells and its subsequent metabolic pathways.
  • Synergistic Effects: Exploring potential synergistic effects when combined with other therapeutic agents.

Biological Activity of CID 23712772

The biological activity of sodium;[(3R)-3-[(3R,5S,6R,...] sulfate may be inferred from its structural components. Compounds with steroid-like structures often exhibit significant pharmacological properties. Potential activities may include:

  • Hormonal Activity: Steroid derivatives can interact with hormone receptors in the body.
  • Antioxidant Properties: Hydroxyl groups in the structure may contribute to antioxidant effects.
  • Cell Signaling Modulation: The sulfate group may influence cellular signaling pathways.