Home > Compound List > Compound details
164280490 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]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one

ChemBase ID: 224580
Molecular Formular: C35H54N2O4
Molecular Mass: 566.81426
Monoisotopic Mass: 566.40835822
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)N1CCN(c2ccc(cc2)OC)CC1)C)C
Canonical SMILES:
COc1ccc(cc1)N1CCN(CC1)C(=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/C35H54N2O4/c1-23(5-12-32(40)37-19-17-36(18-20-37)25-6-8-27(41-4)9-7-25)28-10-11-29-33-30(14-16-35(28,29)3)34(2)15-13-26(38)21-24(34)22-31(33)39/h6-9,23-24,26,28-31,33,38-39H,5,10-22H2,1-4H3/t23-,24+,26-,28-,29+,30+,31+,33+,34+,35-/m1/s1
InChIKey:
RVTSKFQLHPMWKP-WIRBSKRLSA-N

Cite this record

CBID:224580 http://www.chembase.cn/molecule-224580.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]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
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]-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
PubChem SID
164280490
PubChem CID
52994324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296339  H Acceptors
H Donor LogD (pH = 5.5) 4.921059 
LogD (pH = 7.4) 4.9341145  Log P 4.9342837 
Molar Refractivity 163.9012 cm3 Polarizability 64.35356 Å3
Polar Surface Area 73.24 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