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(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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ChemBase ID:
305113
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Molecular Formular:
C32H52O3
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Molecular Mass:
484.75348
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Monoisotopic Mass:
484.39164552
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SMILES and InChIs
SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CCC(C(=C)C)O)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2C(=C)CCC(C(=C)C)O)C)C
InChI:
InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24-,25?,26+,27-,28+,30+,31-,32-/m1/s1
InChIKey:
JQZGFSMFYISVKP-MSFIPKIASA-N
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Cite this record
CBID:305113 http://www.chembase.cn/molecule-305113.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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IUPAC Traditional name
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(1R,2R,5S,7R,10R,11R,14S,15R)-14-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
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Synonyms
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3-Acetoxy-24-hydroxydammara-20,25-diene
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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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18.098928
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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7.076512
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LogD (pH = 7.4)
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7.076512
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Log P
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7.076512
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Molar Refractivity
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143.3333 cm3
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Polarizability
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57.673347 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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7
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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