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83797-56-2 molecular structure
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4-{[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl]oxy}-4-oxobutanoic acid

ChemBase ID: 103280
Molecular Formular: C24H36O9
Molecular Mass: 468.53724
Monoisotopic Mass: 468.23593273
SMILES and InChIs

SMILES:
[C@]12([C@@]3([C@@H]([C@@H]([C@@H]([C@]1(O[C@](CC2=O)(C=C)C)C)OC(=O)CCC(=O)O)O)C(CC[C@@H]3O)(C)C)C)O
Canonical SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)CCC(=O)O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O
InChI:
InChI=1S/C24H36O9/c1-7-21(4)12-14(26)24(31)22(5)13(25)10-11-20(2,3)18(22)17(30)19(23(24,6)33-21)32-16(29)9-8-15(27)28/h7,13,17-19,25,30-31H,1,8-12H2,2-6H3,(H,27,28)/t13-,17-,18-,19-,21-,22-,23+,24-/m0/s1
InChIKey:
GAXOOYZVVOXRCK-OMGLFDDGSA-N

Cite this record

CBID:103280 http://www.chembase.cn/molecule-103280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl]oxy}-4-oxobutanoic acid
IUPAC Traditional name
4-{[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-5-yl]oxy}-4-oxobutanoic acid
Synonyms
7β-O-Hemisuccinyl-1α,6β,9α-trihydroxy-8,13-epoxy-labd-14-en-11-one
7-Deacetylforskolin 7-hemisuccinate
7-Deacetylforskolin 7-hemisuccinate
7β-O-Hemisuccinyl-1α,6β,9α-trihydroxy-8,13-epoxy-labd-14-en-11-one
FORSKOLIN, 7-O-HEMISUCCINYL-7-DEACETYL
CAS Number
83797-56-2
MDL Number
MFCD00036869
PubChem SID
24893882
162090657
PubChem CID
16219250

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.586854  H Acceptors
H Donor LogD (pH = 5.5) -0.7270588 
LogD (pH = 7.4) -2.1666331  Log P 1.1809783 
Molar Refractivity 115.3614 cm3 Polarizability 46.55697 Å3
Polar Surface Area 150.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151174 external link
Soluble forskolin derivative useful for preparation of probes.
Sigma Aldrich - D4546 external link
Application
Water-soluble derivative of forskolin which may be coupled to agarose for the purification of adenylate cyclase

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • T.P. Feuffer and H. Metzger, FEBS Letters, 146: 369 (1982).
  • • N.J. Souza, A.N. Dohadwalla and J. Reden, Med. Res. Reviews, 3: 201 (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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