Home > Compound List > Compound details
862207-70-3 molecular structure
click picture or here to close

{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

ChemBase ID: 177825
Molecular Formular: C45H76O7P2
Molecular Mass: 791.028262
Monoisotopic Mass: 790.50662803
SMILES and InChIs

SMILES:
O(C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)P(=O)(O)OP(=O)(O)O
Canonical SMILES:
C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(OP(=O)(O)O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
InChI:
InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
InChIKey:
IVLBHBFTRNVIAP-MEGGAXOGSA-N

Cite this record

CBID:177825 http://www.chembase.cn/molecule-177825.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
solanesyl diphosphate
Synonyms
(1R,3'R)-Solifenacin Succinate
(R,R)-Solifenacin Succinate
(1R)-(3R)-1-Azabicyclo[2.2.2]oct-3-yl 3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylate Butanedioic Acid
CAS Number
862207-70-3
PubChem SID
164233735
PubChem CID
5280650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S676690 external link Add to cart
PubChem 5280650 external link
Data Source Data ID Price
TRC
S676690 external link Add to cart Please log in.
Data Source Data ID
PubChem 5280650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7672187  H Acceptors
H Donor LogD (pH = 5.5) 9.168504 
LogD (pH = 7.4) 8.540834  Log P 13.575019 
Molar Refractivity 239.5461 cm3 Polarizability 90.691345 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds 29 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S676690 external link
(R,R)-Solifenacin Succinate is the R,R-enantiomer of Solifenacin Succinate (S676701), a muscarinic M3 receptor antagoinst used in treatment of urinary incontinence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • keda K., et al.: Arch. Pharmacol., 366, 97, (2002)
  • • Chapple, C.R., et al.: Br. J. Urol., 93, 303 (2002)
  • • Ohtake, A., et al.: Eur. J. Pharmacol., 492, 243 (2002)
  • • Brunton, S., et al.: Curr. Med. Res. Opin., 21, 71 (2002)
  • • Habb, F., et al.: Eur. Urol. 47, 3
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle