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881179-77-7 molecular structure
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(1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-17'-one

ChemBase ID: 167870
Molecular Formular: C25H36O7
Molecular Mass: 448.54914
Monoisotopic Mass: 448.24610349
SMILES and InChIs

SMILES:
C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1=O)([C@](CC3)(C1(CO)OCCO1)O)C)C)OCCO2
Canonical SMILES:
OCC1(OCCO1)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC3(CC[C@]12C)OCCO3
InChI:
InChI=1S/C25H36O7/c1-21-7-8-23(29-9-10-30-23)13-16(21)3-4-17-18-5-6-24(28,25(15-26)31-11-12-32-25)22(18,2)14-19(27)20(17)21/h13,17-18,20,26,28H,3-12,14-15H2,1-2H3/t17-,18-,20+,21-,22-,24+/m0/s1
InChIKey:
VLQDGRPHSGYTFH-ZPOOQCFYSA-N

Cite this record

CBID:167870 http://www.chembase.cn/molecule-167870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-17'-one
IUPAC Traditional name
(1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-17'-one
Synonyms
17,21-Dihydroxy-pregn-4-ene-3,11,20-trione Cyclic 3,20-Bis(1,2-ethanediyl acetal)
17,21-Dihydroxy-pregn-4-ene-3,11,20-trione 3,20-Diethylene Ketal
CAS Number
881179-77-7
PubChem SID
162262003
PubChem CID
71316272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D454540 external link Add to cart
PubChem 71316272 external link
Data Source Data ID Price
TRC
D454540 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.5020685  H Acceptors
H Donor LogD (pH = 5.5) 2.2555525 
LogD (pH = 7.4) 2.2555492  Log P 2.2555525 
Molar Refractivity 116.2507 cm3 Polarizability 46.310688 Å3
Polar Surface Area 94.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D454540 external link
Intermediate in the preparation of Cortisol derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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