(1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-propylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione

• ChemBase ID: 154271
• Molecular Formular: C25H36O3
• Molecular Mass: 384.55154
• Monoisotopic Mass: 384.26644501
• SMILES: CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
• Canonical SMILES: CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
• InChI: InChI=1S/C25H36O3/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24)13-9-21(27)28-25/h15-16,19-20,22H,4-14H2,1-3H3/t16-,19+,20+,22-,23+,24+,25-/m1/s1
• InChIKey: MOFIIHQCTIJVBB-JEHIOXJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-propylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• IUPAC Traditional name: (1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-propylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-5,5'-dione
• Synonyms: 17α-Hydroxy-3-oxo-7α-propylpregn-4-ene-21-carboxylic acid γ-lactone; RU 26752

Database IDs

• CAS Number: 76676-33-0
• MDL Number: MFCD06201853
• PubChem SID: 162248410
• PubChem CID: 9886385

CALCULATED PROPERTIES

• Acid pKa: 19.424072
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1334767
• LogD (pH = 7.4): 5.1334767
• Log P: 5.1334767
• Molar Refractivity: 110.1168 cm^3
• Polarizability: 43.72495 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble20 mg/mL at 60 °C (warming up for 20 minutes)
• Apperance: solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C25H36O3

DETAILS

Sigma Aldrich - R2153

Biochem/physiol Actions
RU 26752 is a mineralocorticoid receptor antagonist.