Home > Compound List > Compound details
2205-73-4 molecular structure
click picture or here to close

(1S,2R,3S,9R,10S,11S,14S,15S)-3,9-bis(acetylsulfanyl)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 129921
Molecular Formular: C24H34O4S2
Molecular Mass: 450.65436
Monoisotopic Mass: 450.18985157
SMILES and InChIs

SMILES:
CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]([C@]1(CC2)C)(C)O)C)SC(=O)C
Canonical SMILES:
CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]([C@]1(CC2)C)(C)O)C)SC(=O)C
InChI:
InChI=1S/C24H34O4S2/c1-13(25)29-19-11-15-10-16(27)12-20(30-14(2)26)24(15,5)18-6-8-22(3)17(21(18)19)7-9-23(22,4)28/h10,17-21,28H,6-9,11-12H2,1-5H3/t17-,18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKey:
YUOZKOLALXNELS-SQVYRKCQSA-N

Cite this record

CBID:129921 http://www.chembase.cn/molecule-129921.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3S,9R,10S,11S,14S,15S)-3,9-bis(acetylsulfanyl)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
tiomesterone
Synonyms
Thiomesterone
Thiomestrone
Tiomesterone
CAS Number
2205-73-4
PubChem SID
162224207
PubChem CID
16626
Wikipedia Title
Tiomesterone

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.818014  H Acceptors
H Donor LogD (pH = 5.5) 3.2387292 
LogD (pH = 7.4) 3.2387295  Log P 3.2387295 
Molar Refractivity 123.1132 cm3 Polarizability 48.826073 Å3
Polar Surface Area 71.44 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