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(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
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ChemBase ID:
304396
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Molecular Formular:
C22H32O4
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Molecular Mass:
360.48708
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Monoisotopic Mass:
360.2300595
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SMILES and InChIs
SMILES:
C1C[C@]([C@H]2[C@](C1)([C@@H]1C(=CC2)C=C([C@H](C1)OC(=O)C)C(C)C)C)(C(=O)O)C
Canonical SMILES:
CC(=O)O[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C
InChI:
InChI=1S/C22H32O4/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)17(15)12-18(16)26-14(3)23/h7,11,13,17-19H,6,8-10,12H2,1-5H3,(H,24,25)/t17-,18-,19+,21+,22+/m0/s1
InChIKey:
FSSCSAJMAPLBRB-JIWOIOHBSA-N
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Cite this record
CBID:304396 http://www.chembase.cn/molecule-304396.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
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IUPAC Traditional name
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(1R,4aR,4bR,6S,10aR)-6-(acetyloxy)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
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Synonyms
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NPD
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12-Acetoxyabietic acid
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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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4.2347364
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.8770123
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LogD (pH = 7.4)
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1.1533563
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Log P
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4.1628795
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Molar Refractivity
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101.8812 cm3
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Polarizability
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39.855774 Å3
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Polar Surface Area
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63.6 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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