Home > Compound List > Compound details
164280672 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-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide

ChemBase ID: 224762
Molecular Formular: C28H45N3O4S
Molecular Mass: 519.7396
Monoisotopic Mass: 519.31307794
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)Nc1sc(nn1)COC)C)C
Canonical SMILES:
COCc1nnc(s1)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/C28H45N3O4S/c1-16(5-8-23(34)29-26-31-30-24(36-26)15-35-4)19-6-7-20-25-21(10-12-28(19,20)3)27(2)11-9-18(32)13-17(27)14-22(25)33/h16-22,25,32-33H,5-15H2,1-4H3,(H,29,31,34)/t16-,17+,18-,19-,20+,21+,22+,25+,27+,28-/m1/s1
InChIKey:
JMORSJRRLPDATA-FVMWLULASA-N

Cite this record

CBID:224762 http://www.chembase.cn/molecule-224762.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-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]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-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem SID
164280672
PubChem CID
52994379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.328574  H Acceptors
H Donor LogD (pH = 5.5) 3.5558403 
LogD (pH = 7.4) 3.5553606  Log P 3.5558467 
Molar Refractivity 143.2497 cm3 Polarizability 55.384583 Å3
Polar Surface Area 104.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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