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(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate
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ChemBase ID:
304487
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Molecular Formular:
C46H80O3
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Molecular Mass:
681.1256
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Monoisotopic Mass:
680.61074642
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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]1[C@](CC2)(CO)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=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@@]1([C@@H]2[C@@H](CC1)C(=C)C)CO)C)C
InChI:
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-27-28-43(6)37(42(39,4)5)26-29-45(8)38(43)24-23-36-41-35(34(2)3)25-30-46(41,33-47)32-31-44(36,45)7/h35-39,41,47H,2,9-33H2,1,3-8H3/t35-,36+,37-,38+,39-,41+,43-,44+,45+,46+/m0/s1
InChIKey:
NAXJLYBHSMUSAV-JGYMROJHSA-N
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Cite this record
CBID:304487 http://www.chembase.cn/molecule-304487.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate
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IUPAC Traditional name
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(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl hexadecanoate
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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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18.849607
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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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13.088329
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LogD (pH = 7.4)
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13.088329
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Log P
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13.088329
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Molar Refractivity
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206.2744 cm3
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Polarizability
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83.00837 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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18
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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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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent