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6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
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ChemBase ID:
304379
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Molecular Formular:
C30H52O3
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Molecular Mass:
460.73208
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Monoisotopic Mass:
460.39164552
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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)O)C)C)C)(C)C)O
Canonical SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(C(O)(C)C)O
InChI:
InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25?,28+,29-,30-/m1/s1
InChIKey:
ASMOUVFUKZIYNJ-OGQSGURPSA-N
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Cite this record
CBID:304379 http://www.chembase.cn/molecule-304379.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
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IUPAC Traditional name
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6-[(1R,2R,5S,7R,10R,11R,14S,15R)-5-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-methylhept-6-ene-2,3-diol
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Synonyms
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Dammar-20(21)-ene-3β,24,25-triol
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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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13.8424425
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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5.667825
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LogD (pH = 7.4)
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5.667825
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Log P
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5.667825
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Molar Refractivity
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136.0864 cm3
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Polarizability
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54.697117 Å3
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Polar Surface Area
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60.69 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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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