Home > Compound List > Compound details
164280554 molecular structure
click picture or here to close

(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(4-methoxyphenyl)pentanamide

ChemBase ID: 224644
Molecular Formular: C31H47NO4
Molecular Mass: 497.70918
Monoisotopic Mass: 497.35050899
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)Nc1ccc(cc1)OC)C)C
Canonical SMILES:
COc1ccc(cc1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI:
InChI=1S/C31H47NO4/c1-19(5-12-28(35)32-21-6-8-23(36-4)9-7-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-22(33)17-20(30)18-27(29)34/h6-9,19-20,22,24-27,29,33-34H,5,10-18H2,1-4H3,(H,32,35)/t19-,20+,22-,24-,25+,26+,27+,29+,30+,31-/m1/s1
InChIKey:
SLDMGRWQYJUQTC-LQXYMEBESA-N

Cite this record

CBID:224644 http://www.chembase.cn/molecule-224644.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(4-methoxyphenyl)pentanamide
IUPAC Traditional name
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-(4-methoxyphenyl)pentanamide
PubChem SID
164280554
PubChem CID
52994342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.78975  H Acceptors
H Donor LogD (pH = 5.5) 4.989936 
LogD (pH = 7.4) 4.9899364  Log P 4.9899364 
Molar Refractivity 144.0143 cm3 Polarizability 56.563843 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds 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