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64657-21-2 molecular structure
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(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate

ChemBase ID: 304572
Molecular Formular: C22H34O7
Molecular Mass: 410.50116
Monoisotopic Mass: 410.23045343
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@]([C@H]1O)([C@@]1([C@@]([C@H]([C@H]2OC(=O)C)O)(O[C@](CC1=O)(C=C)C)C)O)C)(C)C
Canonical SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
InChI:
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKey:
CLOQVZCSBYBUPB-KGGHGJDLSA-N

Cite this record

CBID:304572 http://www.chembase.cn/molecule-304572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-6-yl acetate
IUPAC Traditional name
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-6-yl acetate
Synonyms
Isoforskolin
Coleonol B
CAS Number
64657-21-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60046
Data Source Data ID Price
BioBioPha
BBP60046 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.550784  H Acceptors
H Donor LogD (pH = 5.5) 1.3561152 
LogD (pH = 7.4) 1.356085  Log P 1.3561156 
Molar Refractivity 104.4681 cm3 Polarizability 42.281574 Å3
Polar Surface Area 113.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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