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(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
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ChemBase ID:
305138
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Molecular Formular:
C30H42O4
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Molecular Mass:
466.65208
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Monoisotopic Mass:
466.30830982
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SMILES and InChIs
SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@@]2([C@@](CC1)([C@H]1[C@H](C2)OC(=O)[C@@H]1CCC=C(C)C)C)C)C)(C)C
Canonical SMILES:
CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C
InChI:
InChI=1S/C30H42O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22,24-25H,8,10-14,16H2,1-7H3/t18-,19+,22+,24-,25+,28-,29+,30-/m1/s1
InChIKey:
TZPDGDWBWUZEAM-LPYLZKPHSA-N
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Cite this record
CBID:305138 http://www.chembase.cn/molecule-305138.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
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IUPAC Traditional name
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(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-en-1-yl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16,19-trione
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Synonyms
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3,6-Dioxoeupha-7,24-dien-21,16-olide
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Sendanolactone
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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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19.429852
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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6.0417843
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LogD (pH = 7.4)
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6.0417843
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Log P
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6.0417843
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Molar Refractivity
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134.4246 cm3
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Polarizability
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52.764683 Å3
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Polar Surface Area
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60.44 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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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