Home > Compound List > Compound details
80471-63-2 molecular structure
click picture or here to close

(1S,2R,6R,8S,11S,12S,15S,16S)-4-isocyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol

ChemBase ID: 168106
Molecular Formular: C22H31NO3
Molecular Mass: 357.48644
Monoisotopic Mass: 357.23039386
SMILES and InChIs

SMILES:
C1(=C([C@@]2([C@]3([C@](C1)([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1)([C@](CC3)(O)C)C)C)O2)C)O)[N+]#[C-]
Canonical SMILES:
[C-]#[N+]C1=C(O)[C@@]2([C@]3([C@@](C1)(C)[C@H]1CC[C@]4([C@H]([C@@H]1CC3)CC[C@]4(C)O)C)O2)C
InChI:
InChI=1S/C22H31NO3/c1-18-9-7-15-13(14(18)8-10-20(18,3)25)6-11-22-19(15,2)12-16(23-5)17(24)21(22,4)26-22/h13-15,24-25H,6-12H2,1-4H3/t13-,14-,15-,18-,19+,20-,21+,22-/m0/s1
InChIKey:
QBEXHJRIQYMCMI-KMMJEOBNSA-N

Cite this record

CBID:168106 http://www.chembase.cn/molecule-168106.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,6R,8S,11S,12S,15S,16S)-4-isocyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
IUPAC Traditional name
(1S,2R,6R,8S,11S,12S,15S,16S)-4-isocyano-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-5,15-diol
Synonyms
(4α,5α,17β)-4,5-Epoxy-3,17-dihydroxy-4,17-dimethylandrost-2-ene-2-carbonitrile
Win 32729
Epostane
CAS Number
80471-63-2
PubChem SID
162262238
PubChem CID
46781475

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E588850 external link Add to cart
PubChem 46781475 external link
Data Source Data ID Price
TRC
E588850 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781475 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.42743537  H Acceptors
H Donor LogD (pH = 5.5) -3.1133645 
LogD (pH = 7.4) -3.1239486  Log P 0.13619538 
Molar Refractivity 109.7691 cm3 Polarizability 39.62196 Å3
Polar Surface Area 57.35 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
DMSO expand Show data source
Methanol expand Show data source
Pyridine expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
98-102°C expand Show data source
Storage Condition
-20°C Freezer 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 - E588850 external link
3β-Hydroxysteroid dehydrogenase inhibitor; a derivative of trilostane. Interceptive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Creange, J.E., et al.: Contraception, 24, 289 (1981)
  • • Christiansen, R.G., et al.: J. Med. Chem., 27, 928 (1981)
  • • Han, Z., et al.: J. Biol. Chem., 272, 13432 (1981)
  • • Du, C., et al.: Cell, 102, 33 (1981)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle