Home > Compound List > Compound details
2618-41-9 molecular structure
click picture or here to close

(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one

ChemBase ID: 128415
Molecular Formular: C20H22O6
Molecular Mass: 358.38508
Monoisotopic Mass: 358.14163842
SMILES and InChIs

SMILES:
O=C1C[C@@]2(O)[C@H](O)[C@@H]3[C@H](C2)C(C)(C)[C@@H]2c4ccc(O)cc4OC=C2[C@]13O
Canonical SMILES:
Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@](C2)([C@@H]3O)O
InChI:
InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16?,17+,19+,20-/m0/s1
InChIKey:
RJKLDOLOCIQYFS-LGWSCOPASA-N

Cite this record

CBID:128415 http://www.chembase.cn/molecule-128415.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,13S,16R,17R,18S)-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one
IUPAC Traditional name
miroestrol
Synonyms
(+)-Miroestrol
Mirestrol
Miroestrol
CAS Number
2618-41-9
PubChem SID
162222722
PubChem CID
165001
Wikipedia Title
Miroestrol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.372821  H Acceptors
H Donor LogD (pH = 5.5) 0.43107027 
LogD (pH = 7.4) 0.42655748  Log P 0.4311281 
Molar Refractivity 91.732 cm3 Polarizability 36.21987 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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