Home > Compound List > Compound details
22149-69-5 molecular structure
click picture or here to close

(1S,2R,7S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-dione

ChemBase ID: 303969
Molecular Formular: C29H48O2
Molecular Mass: 428.69022
Monoisotopic Mass: 428.36543078
SMILES and InChIs

SMILES:
C1C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)C)CC)C)C
Canonical SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C
InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1
InChIKey:
HMMVBUVVQLUGQA-UMQMBAGDSA-N

Cite this record

CBID:303969 http://www.chembase.cn/molecule-303969.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,7S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-dione
IUPAC Traditional name
(1S,2R,7S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-dione
Synonyms
Stigmastane-3,6-dione
CAS Number
22149-69-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00021
Data Source Data ID Price
BioBioPha
BBP00021 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.767757  H Acceptors
H Donor LogD (pH = 5.5) 7.5343065 
LogD (pH = 7.4) 7.5343065  Log P 7.5343065 
Molar Refractivity 128.5553 cm3 Polarizability 51.392754 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.0 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