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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
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ChemBase ID:
304574
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Molecular Formular:
C24H36O8
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Molecular Mass:
452.53784
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Monoisotopic Mass:
452.24101811
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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
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Cite this record
CBID:304574 http://www.chembase.cn/molecule-304574.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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-hexahydro-2H-naphtho[2,1-b]pyran-5-yl acetate
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Synonyms
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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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11.568061
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.7972406
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LogD (pH = 7.4)
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1.7972115
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Log P
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1.797241
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Molar Refractivity
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113.6196 cm3
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Polarizability
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46.13263 Å3
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Polar Surface Area
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119.36 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent