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76676-33-0 molecular structure
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(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 and InChIs

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

Cite this record

CBID:154271 http://www.chembase.cn/molecule-154271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2R,2'R,9'R,10'R,11'S,15'S)-2',15'-dimethyl-9'-propylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]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[8.7.0.02,7.011,15]heptadecan]-6'-ene-5,5'-dione
Synonyms
17α-Hydroxy-3-oxo-7α-propylpregn-4-ene-21-carboxylic acid γ-lactone
RU 26752
CAS Number
76676-33-0
MDL Number
MFCD06201853
PubChem SID
162248410
PubChem CID
9886385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
R2153 external link Add to cart Please log in.
Data Source Data ID
PubChem 9886385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.424072  H Acceptors
H Donor LogD (pH = 5.5) 5.1334767 
LogD (pH = 7.4) 5.1334767  Log P 5.1334767 
Molar Refractivity 110.1168 cm3 Polarizability 43.72495 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble20 mg/mL at 60 °C (warming up for 20 minutes) expand Show data source
Apperance
solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H413 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H36O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R2153 external link
Biochem/physiol Actions
RU 26752 is a mineralocorticoid receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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