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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
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ChemBase ID:
103280
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Molecular Formular:
C24H36O9
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Molecular Mass:
468.53724
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Monoisotopic Mass:
468.23593273
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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
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Cite this record
CBID:103280 http://www.chembase.cn/molecule-103280.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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-hexahydro-2H-naphtho[2,1-b]pyran-5-yl]oxy}-4-oxobutanoic acid
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Synonyms
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7β-O-Hemisuccinyl-1α,6β,9α-trihydroxy-8,13-epoxy-labd-14-en-11-one
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7-Deacetylforskolin 7-hemisuccinate
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7-Deacetylforskolin 7-hemisuccinate
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7β-O-Hemisuccinyl-1α,6β,9α-trihydroxy-8,13-epoxy-labd-14-en-11-one
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FORSKOLIN, 7-O-HEMISUCCINYL-7-DEACETYL
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.586854
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-0.7270588
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LogD (pH = 7.4)
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-2.1666331
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Log P
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1.1809783
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Molar Refractivity
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115.3614 cm3
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Polarizability
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46.55697 Å3
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Polar Surface Area
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150.59 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
Sigma Aldrich -
D4546
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Application Water-soluble derivative of forskolin which may be coupled to agarose for the purification of adenylate cyclase |
PATENTS
PATENTS
PubChem Patent
Google Patent