Home > Compound List > Compound details
42366-37-0 molecular structure
click picture or here to close

(1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol hydrate

ChemBase ID: 137186
Molecular Formular: C19H34O3
Molecular Mass: 310.47146
Monoisotopic Mass: 310.25079495
SMILES and InChIs

SMILES:
CC12CCC(C[C@@H]1CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2O)C)O.O
Canonical SMILES:
OC1CCC2([C@H](C1)CC[C@@H]1[C@@H]2CCC2([C@H]1CCC2O)C)C.O
InChI:
InChI=1S/C19H32O2.H2O/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h12-17,20-21H,3-11H2,1-2H3;1H2/t12-,13?,14-,15-,16-,17?,18?,19?;/m0./s1
InChIKey:
IOIXDBPGNHNGOY-VBJNGQJESA-N

Cite this record

CBID:137186 http://www.chembase.cn/molecule-137186.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol hydrate
IUPAC Traditional name
(1S,7S,10R,11S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol hydrate
Synonyms
5α-Androstane-3β,17β-diol hydrate
5α-雄甾烷-3β,17β-二醇 水合物
CAS Number
42366-37-0
MDL Number
MFCD00150751
PubChem SID
162231451
PubChem CID
71310033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
850934 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296396  H Acceptors
H Donor LogD (pH = 5.5) 3.2037566 
LogD (pH = 7.4) 3.2037568  Log P 3.2037568 
Molar Refractivity 84.6312 cm3 Polarizability 34.047752 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Drug Control
USDEA Schedule IIIN; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C19H32O2 · xH2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle