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(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.04,9]hexadec-1(16)-en-8-yl acetate
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ChemBase ID:
304357
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Molecular Formular:
C22H30O5
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Molecular Mass:
374.4706
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Monoisotopic Mass:
374.20932406
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SMILES and InChIs
SMILES:
C1CC([C@@H]2[C@@]([C@@H]1OC(=O)C)(C(=O)CC[C@@H]1C(=C)C(=O)C(=C1)[C@@H](C2)O)C)(C)C
Canonical SMILES:
CC(=O)O[C@@H]1CCC([C@@H]2[C@]1(C)C(=O)CC[C@H]1C=C([C@@H](C2)O)C(=O)C1=C)(C)C
InChI:
InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16-,17-,19-,22-/m1/s1
InChIKey:
NUUWPMNNBHROPI-ASAQZKIWSA-N
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Cite this record
CBID:304357 http://www.chembase.cn/molecule-304357.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.04,9]hexadec-1(16)-en-8-yl acetate
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IUPAC Traditional name
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(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxotricyclo[11.2.1.04,9]hexadec-1(16)-en-8-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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14.394899
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.1332266
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LogD (pH = 7.4)
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3.1332266
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Log P
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3.1332266
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Molar Refractivity
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102.0976 cm3
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Polarizability
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40.123962 Å3
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Polar Surface Area
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80.67 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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99.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent