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53-03-2 molecular structure
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14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione

ChemBase ID: 51101
Molecular Formular: C21H26O5
Molecular Mass: 358.42814
Monoisotopic Mass: 358.17802393
SMILES and InChIs

SMILES:
C12(C(C(=O)CO)(CCC1C1C(C3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C
InChI:
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
InChIKey:
XOFYZVNMUHMLCC-UHFFFAOYSA-N

Cite this record

CBID:51101 http://www.chembase.cn/molecule-51101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione
14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
IUPAC Traditional name
14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione
14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
Synonyms
14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione
17,21-Dihydroxypregna-1,4-diene-3,11,20-trione
CAS Number
53-03-2
MDL Number
MFCD00669369
MFCD00003608
PubChem SID
162055864
PubChem CID
4900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.576199  H Acceptors
H Donor LogD (pH = 5.5) 1.6585041 
LogD (pH = 7.4) 1.6585013  Log P 1.6585041 
Molar Refractivity 97.5681 cm3 Polarizability 37.495747 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236 - 238°C expand Show data source
Hydrophobicity(logP)
1.661 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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