Home > Compound List > Compound details
164226122 molecular structure
click picture or here to close

(1S,2R,8R,10S,11S,14R,15S,17S)-14-(1,2-dihydroxyethyl)-8,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 170212
Molecular Formular: C21H32O6
Molecular Mass: 380.47518
Monoisotopic Mass: 380.21988874
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](C[C@@H]1O)([C@@](CC2)(O)C(CO)O)C)C
Canonical SMILES:
OCC([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)O
InChI:
InChI=1S/C21H32O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-18,22,24-27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,17?,18+,19-,20-,21-/m0/s1
InChIKey:
BVMVQKFXKDRESB-HRKMQMLQSA-N

Cite this record

CBID:170212 http://www.chembase.cn/molecule-170212.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10S,11S,14R,15S,17S)-14-(1,2-dihydroxyethyl)-8,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,8R,10S,11S,14R,15S,17S)-14-(1,2-dihydroxyethyl)-8,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(6β,11β,20RS)-6,11,17,20,21-pentahydroxypregn-4-en-3-one
6β,11β,17,20,21-pentahydroxypregn-4-en-3-one
6β-Hydroxy-20-dihydrocortisol
6β-Hydroxy-20-dihydro Cortisol (Mixture of Diastereomers)
PubChem SID
164226122
PubChem CID
71748867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825345 external link Add to cart
PubChem 71748867 external link
Data Source Data ID Price
TRC
H825345 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.977716  H Acceptors
H Donor LogD (pH = 5.5) -0.5708208 
LogD (pH = 7.4) -0.57082194  Log P -0.5708208 
Molar Refractivity 99.6822 cm3 Polarizability 39.47783 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825345 external link
6β-Hydroxy-20-dihydrocortisol is a metabolite of 6β-Hydroxycortisol (H922300) and 20-dihydrocortisol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dixon, R. et al.: Steroids, 13, 529 (1969)
  • • Dixon, R. et al.: Steroids, 12, 423 (1969)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle