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76555-98-1 molecular structure
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(4R)-N-[3-(dimethylamino)propyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

ChemBase ID: 164043
Molecular Formular: C29H52N2O4
Molecular Mass: 492.73418
Monoisotopic Mass: 492.39270815
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)NCCCN(C)C)C)C)C)O
Canonical SMILES:
CN(CCCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
InChI:
InChI=1S/C29H52N2O4/c1-18(7-10-26(35)30-13-6-14-31(4)5)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,6-17H2,1-5H3,(H,30,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKey:
CLOVEIUMHBMREZ-JSAKOLFCSA-N

Cite this record

CBID:164043 http://www.chembase.cn/molecule-164043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-N-[3-(dimethylamino)propyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide
IUPAC Traditional name
(4R)-N-[3-(dimethylamino)propyl]-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide
Synonyms
(3,5,7,12)-N-[3-(Dimethylamino)propyl]-3,7,12-trihydroxy-cholan-24-amide
3-(Cholamidopropyl)-1,1-dimethamine
CAS Number
76555-98-1
PubChem SID
162258178
PubChem CID
46780965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C292425 external link Add to cart
PubChem 46780965 external link
Data Source Data ID Price
TRC
C292425 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.976543  H Acceptors
H Donor LogD (pH = 5.5) -1.3460237 
LogD (pH = 7.4) 0.08517858  Log P 1.9778322 
Molar Refractivity 140.3927 cm3 Polarizability 55.81866 Å3
Polar Surface Area 93.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
167-170°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C292425 external link
Useful as antidiabetic agents and inhibitors of phospholipase A2.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hirose, K., et al.: J. Incl. Phenom. Macrocycl. Chem., 39, 193 (2001)
  • • Kral, V., et al.: Org. Biomol. Chem., 2, 1169 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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