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64657-21-2 molecular structure
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(3R,4aR,5S,6S,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: 131236
Molecular Formular: C22H34O7
Molecular Mass: 410.50116
Monoisotopic Mass: 410.23045343
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1[C@@H]([C@@]2([C@](C(=O)C[C@](O2)(C)C=C)([C@@]2(C1C(CC[C@@H]2O)(C)C)C)O)C)O
Canonical SMILES:
C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](O)[C@H](C1[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-VDCUXWMXSA-N

Cite this record

CBID:131236 http://www.chembase.cn/molecule-131236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4aR,5S,6S,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,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
6-Acetyl-7-deacetylforskolin
6β-乙酰氧基-1α,7β,9α-三羟基-8,13-环氧-异佛司可林-14-烯-11-酮
异佛司可林
6-乙酰-7-脱乙酰福斯考灵
CAS Number
64657-21-2
MDL Number
MFCD00078929
PubChem SID
24891448
162225514
PubChem CID
10001602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A9420 external link Add to cart Please log in.
Data Source Data ID
PubChem 10001602 external link

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

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9420 external link
Biochem/physiol Actions
具有正性肌力和腺苷酸环化酶激活特性的抗高血压药

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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