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81873-08-7 molecular structure
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(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

ChemBase ID: 304574
Molecular Formular: C24H36O8
Molecular Mass: 452.53784
Monoisotopic Mass: 452.24101811
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@]([C@H]1O)([C@@]1([C@@]([C@H]([C@H]2OC(=O)C)OC(=O)C)(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](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)C)O
InChI:
InChI=1S/C24H36O8/c1-9-21(6)12-16(28)24(29)22(7)15(27)10-11-20(4,5)18(22)17(30-13(2)25)19(31-14(3)26)23(24,8)32-21/h9,15,17-19,27,29H,1,10-12H2,2-8H3/t15-,17-,18-,19-,21-,22-,23+,24-/m0/s1
InChIKey:
ZSBZMJGJWOYRBW-JZLRHMRTSA-N

Cite this record

CBID:304574 http://www.chembase.cn/molecule-304574.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)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate
IUPAC Traditional name
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate
Synonyms
Forskolin J
CAS Number
81873-08-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60048
Data Source Data ID Price
BioBioPha
BBP60048 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.568061  H Acceptors
H Donor LogD (pH = 5.5) 1.7972406 
LogD (pH = 7.4) 1.7972115  Log P 1.797241 
Molar Refractivity 113.6196 cm3 Polarizability 46.13263 Å3
Polar Surface Area 119.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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