Home > Compound List > Compound details
1250-95-9 molecular structure
click picture or here to close

(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

ChemBase ID: 110381
Molecular Formular: C27H46O2
Molecular Mass: 402.65294
Monoisotopic Mass: 402.34978071
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@]54C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C
InChI:
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1
InChIKey:
PRYIJAGAEJZDBO-ZEQHCUNVSA-N

Cite this record

CBID:110381 http://www.chembase.cn/molecule-110381.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol
IUPAC Traditional name
epoxycholesterol
Synonyms
5α,6α-Epoxycholestan-3β-ol
Cholesterol 5α,6α-epoxide
CHOLESTEROL-D-α-α EPOXIDE, CHOLESTEROL-5α,6α-EPOXIDE
CAS Number
1250-95-9
EC Number
215-007-6
MDL Number
MFCD00046980
PubChem SID
24892526
162096455
PubChem CID
227037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 227037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.161281  H Acceptors
H Donor LogD (pH = 5.5) 6.3731747 
LogD (pH = 7.4) 6.3731747  Log P 6.3731747 
Molar Refractivity 119.1024 cm3 Polarizability 48.140965 Å3
Polar Surface Area 32.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥80% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214787 external link
MP Biomedicals Rare Chemical collection

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