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4004-68-6 molecular structure
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2-[(1S,2S,7S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

ChemBase ID: 167559
Molecular Formular: C23H34O6
Molecular Mass: 406.51246
Monoisotopic Mass: 406.23553881
SMILES and InChIs

SMILES:
C1CC(=O)C[C@H]2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
Canonical SMILES:
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C)C)C
InChI:
InChI=1S/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-18,20,26,28H,4-12H2,1-3H3/t14-,16-,17-,18-,20+,21-,22-,23-/m0/s1
InChIKey:
BWCPGWRDUCWIIR-PDGAMHHOSA-N

Cite this record

CBID:167559 http://www.chembase.cn/molecule-167559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2S,7S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
2-[(1S,2S,7S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate
Synonyms
11β,17,21-Trihydroxy-5α-pregnane-3,20-dione 21-Acetate
5α-Dihydrocortisol 21-Acetate
Hydrallostane 21-Acetate
NSC 15479
RU 18748
5α-Dihydrocortisol 21-Acetate
CAS Number
4004-68-6
PubChem SID
162261692
PubChem CID
14682492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448855 external link Add to cart
PubChem 14682492 external link
Data Source Data ID Price
TRC
D448855 external link Add to cart Please log in.
Data Source Data ID
PubChem 14682492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.610284  H Acceptors
H Donor LogD (pH = 5.5) 1.7621261 
LogD (pH = 7.4) 1.7621235  Log P 1.7621262 
Molar Refractivity 105.7248 cm3 Polarizability 42.377552 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate; Methanol expand Show data source
Apperance
White Powder expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D448855 external link
Cortisol derivatiove.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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